1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane

C23H40O — CID 18689037

IUPAC1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane
SMILESC/C=C/C=C/COC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C23H40O/c1-3-5-7-9-19-24-23-17-15-22(16-18-23)21-13-11-20(12-14-21)10-8-6-4-2/h3,5,7,9,20-23H,4,6,8,10-19H2,1-2H3/b5-3+,9-7+
InChIKeyQRIHBDSFZSMSBU-WJDMQLPWSA-N
MW332.57 g/mol
LogP7.08
Rot. Bonds9

About 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane

1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 18689037) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID18689037
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane
SMILESC/C=C/C=C/COC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C23H40O/c1-3-5-7-9-19-24-23-17-15-22(16-18-23)21-13-11-20(12-14-21)10-8-6-4-2/h3,5,7,9,20-23H,4,6,8,10-19H2,1-2H3/b5-3+,9-7+
InChIKeyQRIHBDSFZSMSBU-WJDMQLPWSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane (CID 18689037) is 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane is C/C=C/C=C/COC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is QRIHBDSFZSMSBU-WJDMQLPWSA-N. The full InChI is InChI=1S/C23H40O/c1-3-5-7-9-19-24-23-17-15-22(16-18-23)21-13-11-20(12-14-21)10-8-6-4-2/h3,5,7,9,20-23H,4,6,8,10-19H2,1-2H3/b5-3+,9-7+.
What are the key properties of 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 332.57 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 18689037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).