13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid

C24H38O3 — CID 58721545

IUPAC13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid
SMILESCCC/C=C(\O)c1ccccc1CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C24H38O3/c1-2-3-19-23(25)22-18-15-14-17-21(22)16-12-10-8-6-4-5-7-9-11-13-20-24(26)27/h14-15,17-19,25H,2-13,16,20H2,1H3,(H,26,27)/b23-19-
InChIKeyQVYUMBTZBUNZNZ-NMWGTECJSA-N
MW374.57 g/mol
LogP7.30
Rot. Bonds16

About 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid

13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid (PubChem CID 58721545) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid.

Molecular Properties

Compound Name13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid
PubChem CID58721545
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid
SMILESCCC/C=C(\O)c1ccccc1CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C24H38O3/c1-2-3-19-23(25)22-18-15-14-17-21(22)16-12-10-8-6-4-5-7-9-11-13-20-24(26)27/h14-15,17-19,25H,2-13,16,20H2,1H3,(H,26,27)/b23-19-
InChIKeyQVYUMBTZBUNZNZ-NMWGTECJSA-N
XLogP7.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 159889030
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Frequently Asked Questions

What is the IUPAC name of 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid?
The IUPAC name of 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid (CID 58721545) is 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid.
What is the SMILES notation for 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid?
The canonical SMILES for 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid is CCC/C=C(\O)c1ccccc1CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid?
The InChIKey is QVYUMBTZBUNZNZ-NMWGTECJSA-N. The full InChI is InChI=1S/C24H38O3/c1-2-3-19-23(25)22-18-15-14-17-21(22)16-12-10-8-6-4-5-7-9-11-13-20-24(26)27/h14-15,17-19,25H,2-13,16,20H2,1H3,(H,26,27)/b23-19-.
What are the key properties of 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid?
13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid has a molecular weight of 374.57 g/mol, XLogP of 7.30, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid is sourced from PubChem (CID 58721545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).