ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid

C92H138O17 — CID 174799096

IUPACethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid
SMILESC=C(C(=O)OC(=C(C)C(=O)O)C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C.C=C(C(=O)OC(=C(C)C(=O)O)c1ccccc1)c1ccccc1.C=C(CCCCCCCCCCCC)C(=O)O.C=CC(=O)OC=C(C)C(=O)O.CCCCCCCCCCCCC(CCOCCCC)=C(C)C(=O)OCC
InChIInChI=1S/C27H40O4.C24H46O3.C19H16O4.C15H28O2.C7H8O4/c1-15(19-13-17-9-11-26(19,7)24(17,3)4)23(30)31-21(16(2)22(28)29)20-14-18-10-12-27(20,8)25(18,5)6;1-5-8-10-11-12-13-14-15-16-17-18-23(19-21-26-20-9-6-2)22(4)24(25)27-7-3;1-13(15-9-5-3-6-10-15)19(22)23-17(14(2)18(20)21)16-11-7-4-8-12-16;1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17;1-3-6(8)11-4-5(2)7(9)10/h17-20H,1,9-14H2,2-8H3,(H,28,29);5-21H2,1-4H3;3-12H,1H2,2H3,(H,20,21);2-13H2,1H3,(H,16,17);3-4H,1H2,2H3,(H,9,10)
InChIKeyGLGAEYJOALKEJV-UHFFFAOYSA-N
MW1516.10 g/mol
LogP23.15
Rot. Bonds44

About ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid

ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid (PubChem CID 174799096) has the molecular formula C92H138O17 and a molecular weight of 1516.10 g/mol. Its IUPAC name is ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid.

Molecular Properties

Compound Nameethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid
PubChem CID174799096
Molecular FormulaC92H138O17
Molecular Weight1516.10 g/mol
Exact Mass1514.99
IUPAC Nameethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid
SMILESC=C(C(=O)OC(=C(C)C(=O)O)C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C.C=C(C(=O)OC(=C(C)C(=O)O)c1ccccc1)c1ccccc1.C=C(CCCCCCCCCCCC)C(=O)O.C=CC(=O)OC=C(C)C(=O)O.CCCCCCCCCCCCC(CCOCCCC)=C(C)C(=O)OCC
InChIInChI=1S/C27H40O4.C24H46O3.C19H16O4.C15H28O2.C7H8O4/c1-15(19-13-17-9-11-26(19,7)24(17,3)4)23(30)31-21(16(2)22(28)29)20-14-18-10-12-27(20,8)25(18,5)6;1-5-8-10-11-12-13-14-15-16-17-18-23(19-21-26-20-9-6-2)22(4)24(25)27-7-3;1-13(15-9-5-3-6-10-15)19(22)23-17(14(2)18(20)21)16-11-7-4-8-12-16;1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17;1-3-6(8)11-4-5(2)7(9)10/h17-20H,1,9-14H2,2-8H3,(H,28,29);5-21H2,1-4H3;3-12H,1H2,2H3,(H,20,21);2-13H2,1H3,(H,16,17);3-4H,1H2,2H3,(H,9,10)
InChIKeyGLGAEYJOALKEJV-UHFFFAOYSA-N
XLogP23.15
TPSA263.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.10
LogP ≤ 523.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid with MolForge

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Related Compounds

2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 174049567
butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid
CID 174534276
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
7-hexoxy-2-methylideneheptanoic acid
CID 141336232
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate
CID 174977721
(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 66606567
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
CID 174711281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid?
The IUPAC name of ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid (CID 174799096) is ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid.
What is the SMILES notation for ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid?
The canonical SMILES for ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid is C=C(C(=O)OC(=C(C)C(=O)O)C1CC2CCC1(C)C2(C)C)C1CC2CCC1(C)C2(C)C.C=C(C(=O)OC(=C(C)C(=O)O)c1ccccc1)c1ccccc1.C=C(CCCCCCCCCCCC)C(=O)O.C=CC(=O)OC=C(C)C(=O)O.CCCCCCCCCCCCC(CCOCCCC)=C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid?
The InChIKey is GLGAEYJOALKEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4.C24H46O3.C19H16O4.C15H28O2.C7H8O4/c1-15(19-13-17-9-11-26(19,7)24(17,3)4)23(30)31-21(16(2)22(28)29)20-14-18-10-12-27(20,8)25(18,5)6;1-5-8-10-11-12-13-14-15-16-17-18-23(19-21-26-20-9-6-2)22(4)24(25)27-7-3;1-13(15-9-5-3-6-10-15)19(22)23-17(14(2)18(20)21)16-11-7-4-8-12-16;1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17;1-3-6(8)11-4-5(2)7(9)10/h17-20H,1,9-14H2,2-8H3,(H,28,29);5-21H2,1-4H3;3-12H,1H2,2H3,(H,20,21);2-13H2,1H3,(H,16,17);3-4H,1H2,2H3,(H,9,10).
What are the key properties of ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid?
ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid has a molecular weight of 1516.10 g/mol, XLogP of 23.15, 44 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid is sourced from PubChem (CID 174799096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).