6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid

C25H42O2 — CID 54470723

IUPAC6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid
SMILESCCCCCCCC1CCC(C2CCC(CC=CC=CC(=O)O)CC2)CC1
InChIInChI=1S/C25H42O2/c1-2-3-4-5-7-10-21-13-17-23(18-14-21)24-19-15-22(16-20-24)11-8-6-9-12-25(26)27/h6,8-9,12,21-24H,2-5,7,10-11,13-20H2,1H3,(H,26,27)
InChIKeyXIDSTMBQCPQECW-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.55
Rot. Bonds11

About 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid

6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid (PubChem CID 54470723) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid
PubChem CID54470723
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid
SMILESCCCCCCCC1CCC(C2CCC(CC=CC=CC(=O)O)CC2)CC1
InChIInChI=1S/C25H42O2/c1-2-3-4-5-7-10-21-13-17-23(18-14-21)24-19-15-22(16-20-24)11-8-6-9-12-25(26)27/h6,8-9,12,21-24H,2-5,7,10-11,13-20H2,1H3,(H,26,27)
InChIKeyXIDSTMBQCPQECW-UHFFFAOYSA-N
XLogP7.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid?
The IUPAC name of 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid (CID 54470723) is 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid.
What is the SMILES notation for 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid?
The canonical SMILES for 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid is CCCCCCCC1CCC(C2CCC(CC=CC=CC(=O)O)CC2)CC1.
What is the InChIKey of 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid?
The InChIKey is XIDSTMBQCPQECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-2-3-4-5-7-10-21-13-17-23(18-14-21)24-19-15-22(16-20-24)11-8-6-9-12-25(26)27/h6,8-9,12,21-24H,2-5,7,10-11,13-20H2,1H3,(H,26,27).
What are the key properties of 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid?
6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid has a molecular weight of 374.61 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 54470723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).