13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid

C19H32O3 — CID 163102687

IUPAC13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid
SMILESO=C(O)CCC=CCCCCCCCCC1C=C(CO)CC1
InChIInChI=1S/C19H32O3/c20-16-18-14-13-17(15-18)11-9-7-5-3-1-2-4-6-8-10-12-19(21)22/h6,8,15,17,20H,1-5,7,9-14,16H2,(H,21,22)
InChIKeyZXIGBEJUHRDZNV-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.86
Rot. Bonds13

About 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid

13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid (PubChem CID 163102687) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid.

Molecular Properties

Compound Name13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid
PubChem CID163102687
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid
SMILESO=C(O)CCC=CCCCCCCCCC1C=C(CO)CC1
InChIInChI=1S/C19H32O3/c20-16-18-14-13-17(15-18)11-9-7-5-3-1-2-4-6-8-10-12-19(21)22/h6,8,15,17,20H,1-5,7,9-14,16H2,(H,21,22)
InChIKeyZXIGBEJUHRDZNV-UHFFFAOYSA-N
XLogP4.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
(4Z)-hexadeca-4,7,10-trienedioic acid
CID 86752598
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
icosa-4,11,17-trienoic acid
CID 159256769
heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
docos-4-enoic acid
CID 56621449

Frequently Asked Questions

What is the IUPAC name of 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid?
The IUPAC name of 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid (CID 163102687) is 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid.
What is the SMILES notation for 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid?
The canonical SMILES for 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid is O=C(O)CCC=CCCCCCCCCC1C=C(CO)CC1.
What is the InChIKey of 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid?
The InChIKey is ZXIGBEJUHRDZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c20-16-18-14-13-17(15-18)11-9-7-5-3-1-2-4-6-8-10-12-19(21)22/h6,8,15,17,20H,1-5,7,9-14,16H2,(H,21,22).
What are the key properties of 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid?
13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid has a molecular weight of 308.46 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid is sourced from PubChem (CID 163102687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).