1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C91H142O14 — CID 161446611

IUPAC1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCCCCCCCCCC1.C=C(C)C(=O)OCCCCCCCCCCCC.C=CC(=O)OCC12CC3CC(CC(C3)C1)C2.C=CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(C(C)C)cc1.C=CC(=O)OCCCCCCOC(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H30O4.C21H28O4.C19H34O2.C16H30O2.C14H20O2/c2*1-4-20(22)24-15-7-5-6-8-16-25-21(23)14-11-18-9-12-19(13-10-18)17(2)3;1-17(2)19(20)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-13(15)16-9-14-6-10-3-11(7-14)5-12(4-10)8-14/h4,9-10,12-13,17H,1,5-8,11,14-16H2,2-3H3;4,9-14,17H,1,5-8,15-16H2,2-3H3;18H,1,3-16H2,2H3;2,4-14H2,1,3H3;2,10-12H,1,3-9H2/b;14-11+;;;
InChIKeyVZZAZLCQRDOYHN-UEALKLGQSA-N
MW1460.12 g/mol
LogP23.14
Rot. Bonds40

About 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 161446611) has the molecular formula C91H142O14 and a molecular weight of 1460.12 g/mol. Its IUPAC name is 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID161446611
Molecular FormulaC91H142O14
Molecular Weight1460.12 g/mol
Exact Mass1459.04
IUPAC Name1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCCCCCCCCCC1.C=C(C)C(=O)OCCCCCCCCCCCC.C=CC(=O)OCC12CC3CC(CC(C3)C1)C2.C=CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(C(C)C)cc1.C=CC(=O)OCCCCCCOC(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H30O4.C21H28O4.C19H34O2.C16H30O2.C14H20O2/c2*1-4-20(22)24-15-7-5-6-8-16-25-21(23)14-11-18-9-12-19(13-10-18)17(2)3;1-17(2)19(20)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-13(15)16-9-14-6-10-3-11(7-14)5-12(4-10)8-14/h4,9-10,12-13,17H,1,5-8,11,14-16H2,2-3H3;4,9-14,17H,1,5-8,15-16H2,2-3H3;18H,1,3-16H2,2H3;2,4-14H2,1,3H3;2,10-12H,1,3-9H2/b;14-11+;;;
InChIKeyVZZAZLCQRDOYHN-UEALKLGQSA-N
XLogP23.14
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.12
LogP ≤ 523.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate with MolForge

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Related Compounds

cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate
CID 118666735
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
cyclohexyl (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 166880070
4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate
CID 91715193
4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91715181
4-O-cyclohexyl 1-O-[3-[4-[(E)-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]prop-2-enoyl]oxyphenoxy]propyl] 2-methylidenebutanedioate
CID 154624968
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
cyclohexyl 2-methylprop-2-enoate;2-methoxyethyl prop-2-enoate
CID 159401375

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 161446611) is 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is C=C(C)C(=O)OC1CCCCCCCCCCCCCC1.C=C(C)C(=O)OCCCCCCCCCCCC.C=CC(=O)OCC12CC3CC(CC(C3)C1)C2.C=CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(C(C)C)cc1.C=CC(=O)OCCCCCCOC(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is VZZAZLCQRDOYHN-UEALKLGQSA-N. The full InChI is InChI=1S/C21H30O4.C21H28O4.C19H34O2.C16H30O2.C14H20O2/c2*1-4-20(22)24-15-7-5-6-8-16-25-21(23)14-11-18-9-12-19(13-10-18)17(2)3;1-17(2)19(20)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18;1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-13(15)16-9-14-6-10-3-11(7-14)5-12(4-10)8-14/h4,9-10,12-13,17H,1,5-8,11,14-16H2,2-3H3;4,9-14,17H,1,5-8,15-16H2,2-3H3;18H,1,3-16H2,2H3;2,4-14H2,1,3H3;2,10-12H,1,3-9H2/b;14-11+;;;.
What are the key properties of 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 1460.12 g/mol, XLogP of 23.14, 40 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl prop-2-enoate;cyclopentadecyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;6-prop-2-enoyloxyhexyl 3-(4-propan-2-ylphenyl)propanoate;6-prop-2-enoyloxyhexyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 161446611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).