13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid

C30H42O4 — CID 70507148

IUPAC13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid
SMILESCCC(c1ccccc1OC)C(CC=CCCCCCCCCC(=O)O)c1ccccc1OC
InChIInChI=1S/C30H42O4/c1-4-24(26-19-14-16-21-28(26)33-2)25(27-20-15-17-22-29(27)34-3)18-12-10-8-6-5-7-9-11-13-23-30(31)32/h10,12,14-17,19-22,24-25H,4-9,11,13,18,23H2,1-3H3,(H,31,32)
InChIKeyRCOMLSOGGMHFFQ-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.13
Rot. Bonds17

About 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid

13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid (PubChem CID 70507148) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid.

Molecular Properties

Compound Name13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid
PubChem CID70507148
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid
SMILESCCC(c1ccccc1OC)C(CC=CCCCCCCCCC(=O)O)c1ccccc1OC
InChIInChI=1S/C30H42O4/c1-4-24(26-19-14-16-21-28(26)33-2)25(27-20-15-17-22-29(27)34-3)18-12-10-8-6-5-7-9-11-13-23-30(31)32/h10,12,14-17,19-22,24-25H,4-9,11,13,18,23H2,1-3H3,(H,31,32)
InChIKeyRCOMLSOGGMHFFQ-UHFFFAOYSA-N
XLogP8.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
CID 170156922
(7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid
CID 91375292
(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
CID 67708708
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid
CID 51659266
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
octadec-9-enoic acid;phenylmethanol
CID 67916229
4-amino-3-(2-methoxyphenyl)hexanoic acid
CID 66097523
(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
CID 168749468
7-(2-phenylethyl)hexadec-9-enoic acid
CID 162961291
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684

Frequently Asked Questions

What is the IUPAC name of 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid?
The IUPAC name of 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid (CID 70507148) is 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid.
What is the SMILES notation for 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid?
The canonical SMILES for 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid is CCC(c1ccccc1OC)C(CC=CCCCCCCCCC(=O)O)c1ccccc1OC.
What is the InChIKey of 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid?
The InChIKey is RCOMLSOGGMHFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-4-24(26-19-14-16-21-28(26)33-2)25(27-20-15-17-22-29(27)34-3)18-12-10-8-6-5-7-9-11-13-23-30(31)32/h10,12,14-17,19-22,24-25H,4-9,11,13,18,23H2,1-3H3,(H,31,32).
What are the key properties of 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid?
13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid has a molecular weight of 466.66 g/mol, XLogP of 8.13, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid is sourced from PubChem (CID 70507148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).