13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid

C18H32O4 — CID 131839789

IUPAC13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC1CCC(O)=C1O
InChIInChI=1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21)
InChIKeyAVUCHZPQKYTWLG-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.49
Rot. Bonds13

About 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid

13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid (PubChem CID 131839789) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid.

Molecular Properties

Compound Name13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid
PubChem CID131839789
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC1CCC(O)=C1O
InChIInChI=1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21)
InChIKeyAVUCHZPQKYTWLG-UHFFFAOYSA-N
XLogP5.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.49
H-Bond Donors ≤ 53
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 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid?
The IUPAC name of 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid (CID 131839789) is 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid.
What is the SMILES notation for 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid?
The canonical SMILES for 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid is O=C(O)CCCCCCCCCCCCC1CCC(O)=C1O.
What is the InChIKey of 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid?
The InChIKey is AVUCHZPQKYTWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21).
What are the key properties of 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid?
13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,3-dihydroxycyclopent-2-en-1-yl)tridecanoic acid is sourced from PubChem (CID 131839789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).