ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate

C25H36O6 — CID 58685901

IUPACethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate
SMILESCCOC(=O)CCCCCC/C=C/C(=O)CCc1ccc(OC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C25H36O6/c1-5-30-24(27)13-11-9-7-6-8-10-12-21(26)16-14-20-15-17-22(23(18-20)29-4)31-25(28)19(2)3/h10,12,15,17-19H,5-9,11,13-14,16H2,1-4H3/b12-10+
InChIKeyUOIDENBOAAPNCN-ZRDIBKRKSA-N
MW432.56 g/mol
LogP5.22
Rot. Bonds15

About ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate

ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate (PubChem CID 58685901) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate.

Molecular Properties

Compound Nameethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate
PubChem CID58685901
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Nameethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate
SMILESCCOC(=O)CCCCCC/C=C/C(=O)CCc1ccc(OC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C25H36O6/c1-5-30-24(27)13-11-9-7-6-8-10-12-21(26)16-14-20-15-17-22(23(18-20)29-4)31-25(28)19(2)3/h10,12,15,17-19H,5-9,11,13-14,16H2,1-4H3/b12-10+
InChIKeyUOIDENBOAAPNCN-ZRDIBKRKSA-N
XLogP5.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one
CID 53357194

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate?
The IUPAC name of ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate (CID 58685901) is ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate.
What is the SMILES notation for ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate?
The canonical SMILES for ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate is CCOC(=O)CCCCCC/C=C/C(=O)CCc1ccc(OC(=O)C(C)C)c(OC)c1.
What is the InChIKey of ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate?
The InChIKey is UOIDENBOAAPNCN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H36O6/c1-5-30-24(27)13-11-9-7-6-8-10-12-21(26)16-14-20-15-17-22(23(18-20)29-4)31-25(28)19(2)3/h10,12,15,17-19H,5-9,11,13-14,16H2,1-4H3/b12-10+.
What are the key properties of ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate?
ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate has a molecular weight of 432.56 g/mol, XLogP of 5.22, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate is sourced from PubChem (CID 58685901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).