2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid

C23H36O3 — CID 70388811

IUPAC2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid
SMILESC=CCC(OCC1CCC(C2CCC(CC=C)CC2)CC1)=C(C)C(=O)O
InChIInChI=1S/C23H36O3/c1-4-6-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-26-22(7-5-2)17(3)23(24)25/h4-5,18-21H,1-2,6-16H2,3H3,(H,24,25)
InChIKeyVFAUVNLCUOQVAU-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.13
Rot. Bonds9

About 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid

2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid (PubChem CID 70388811) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid
PubChem CID70388811
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid
SMILESC=CCC(OCC1CCC(C2CCC(CC=C)CC2)CC1)=C(C)C(=O)O
InChIInChI=1S/C23H36O3/c1-4-6-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-26-22(7-5-2)17(3)23(24)25/h4-5,18-21H,1-2,6-16H2,3H3,(H,24,25)
InChIKeyVFAUVNLCUOQVAU-UHFFFAOYSA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid?
The IUPAC name of 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid (CID 70388811) is 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid?
The canonical SMILES for 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid is C=CCC(OCC1CCC(C2CCC(CC=C)CC2)CC1)=C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid?
The InChIKey is VFAUVNLCUOQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-4-6-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-26-22(7-5-2)17(3)23(24)25/h4-5,18-21H,1-2,6-16H2,3H3,(H,24,25).
What are the key properties of 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid?
2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid has a molecular weight of 360.54 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(4-prop-2-enylcyclohexyl)cyclohexyl]methoxy]hexa-2,5-dienoic acid is sourced from PubChem (CID 70388811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).