4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C24H42O3 — CID 91383665

IUPAC4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOC1=CC=C(C(=O)O)CC1C
InChIInChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-22(24(25)26)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3,(H,25,26)
InChIKeyQNICKLOVRIRBQC-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.42
Rot. Bonds17

About 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 91383665) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID91383665
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOC1=CC=C(C(=O)O)CC1C
InChIInChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-22(24(25)26)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3,(H,25,26)
InChIKeyQNICKLOVRIRBQC-UHFFFAOYSA-N
XLogP7.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 91383665) is 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CCCCCCCCCCCCCCCCOC1=CC=C(C(=O)O)CC1C.
What is the InChIKey of 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QNICKLOVRIRBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-22(24(25)26)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3,(H,25,26).
What are the key properties of 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 378.60 g/mol, XLogP of 7.42, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 91383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).