(Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid

C29H40O4 — CID 18955970

IUPAC(Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid
SMILESCCC(/C(=C/CCCCCCCCCC(=O)O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H40O4/c1-4-27(23-15-19-25(32-2)20-16-23)28(24-17-21-26(33-3)22-18-24)13-11-9-7-5-6-8-10-12-14-29(30)31/h13,15-22,27H,4-12,14H2,1-3H3,(H,30,31)/b28-13+
InChIKeyCEAIXXNBBCBSIW-XODNFHPESA-N
MW452.64 g/mol
LogP7.88
Rot. Bonds16

About (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid

(Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid (PubChem CID 18955970) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid.

Molecular Properties

Compound Name(Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid
PubChem CID18955970
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid
SMILESCCC(/C(=C/CCCCCCCCCC(=O)O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H40O4/c1-4-27(23-15-19-25(32-2)20-16-23)28(24-17-21-26(33-3)22-18-24)13-11-9-7-5-6-8-10-12-14-29(30)31/h13,15-22,27H,4-12,14H2,1-3H3,(H,30,31)/b28-13+
InChIKeyCEAIXXNBBCBSIW-XODNFHPESA-N
XLogP7.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid?
The IUPAC name of (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid (CID 18955970) is (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid.
What is the SMILES notation for (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid?
The canonical SMILES for (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid is CCC(/C(=C/CCCCCCCCCC(=O)O)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid?
The InChIKey is CEAIXXNBBCBSIW-XODNFHPESA-N. The full InChI is InChI=1S/C29H40O4/c1-4-27(23-15-19-25(32-2)20-16-23)28(24-17-21-26(33-3)22-18-24)13-11-9-7-5-6-8-10-12-14-29(30)31/h13,15-22,27H,4-12,14H2,1-3H3,(H,30,31)/b28-13+.
What are the key properties of (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid?
(Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid has a molecular weight of 452.64 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12,13-bis(4-methoxyphenyl)pentadec-11-enoic acid is sourced from PubChem (CID 18955970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).