(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid

C25H40O4 — CID 170156922

IUPAC(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)O)Oc1ccccc1OC
InChIInChI=1S/C25H40O4/c1-3-4-5-12-17-22(29-24-20-16-15-19-23(24)28-2)18-13-10-8-6-7-9-11-14-21-25(26)27/h10,13,15-16,19-20,22H,3-9,11-12,14,17-18,21H2,1-2H3,(H,26,27)/b13-10-
InChIKeyVKCRCCKCRSEXNB-RAXLEYEMSA-N
MW404.59 g/mol
LogP7.17
Rot. Bonds18

About (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid

(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid (PubChem CID 170156922) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
PubChem CID170156922
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)O)Oc1ccccc1OC
InChIInChI=1S/C25H40O4/c1-3-4-5-12-17-22(29-24-20-16-15-19-23(24)28-2)18-13-10-8-6-7-9-11-14-21-25(26)27/h10,13,15-16,19-20,22H,3-9,11-12,14,17-18,21H2,1-2H3,(H,26,27)/b13-10-
InChIKeyVKCRCCKCRSEXNB-RAXLEYEMSA-N
XLogP7.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.17
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

12-carbamoyloxyoctadec-9-enoic acid
CID 123486535
13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid
CID 70507148
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate
CID 90963435
(E,12R)-12-sulfooxyoctadec-9-enoic acid
CID 6540476
17-carboxyheptadec-9-en-7-yl sulfite
CID 91325884
7-(2-phenylethyl)hexadec-9-enoic acid
CID 162961291
dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
CID 20838605
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
12-hex-1-ynoxyoctadec-9-enoic acid
CID 174877804
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724

Frequently Asked Questions

What is the IUPAC name of (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid?
The IUPAC name of (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid (CID 170156922) is (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid.
What is the SMILES notation for (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid?
The canonical SMILES for (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid is CCCCCCC(C/C=C\CCCCCCCC(=O)O)Oc1ccccc1OC.
What is the InChIKey of (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid?
The InChIKey is VKCRCCKCRSEXNB-RAXLEYEMSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-4-5-12-17-22(29-24-20-16-15-19-23(24)28-2)18-13-10-8-6-7-9-11-14-21-25(26)27/h10,13,15-16,19-20,22H,3-9,11-12,14,17-18,21H2,1-2H3,(H,26,27)/b13-10-.
What are the key properties of (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid?
(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid has a molecular weight of 404.59 g/mol, XLogP of 7.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid is sourced from PubChem (CID 170156922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).