1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane

C27H48O — CID 18689101

IUPAC1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane
SMILESCCC/C=C/C=C/COC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C27H48O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h7,9,11,13,24-27H,3-6,8,10,12,14-23H2,1-2H3/b9-7+,13-11+
InChIKeyQDFALVZSWPKOLD-PTSVWTKZSA-N
MW388.68 g/mol
LogP8.64
Rot. Bonds13

About 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane

1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane (PubChem CID 18689101) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane
PubChem CID18689101
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane
SMILESCCC/C=C/C=C/COC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C27H48O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h7,9,11,13,24-27H,3-6,8,10,12,14-23H2,1-2H3/b9-7+,13-11+
InChIKeyQDFALVZSWPKOLD-PTSVWTKZSA-N
XLogP8.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.64
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'}

Analyze 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane with MolForge

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Related Compounds

1-hepta-2,4-dienoxy-4-(4-propylcyclohexyl)cyclohexane
CID 54380791
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane?
The IUPAC name of 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane (CID 18689101) is 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane?
The canonical SMILES for 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane is CCC/C=C/C=C/COC1CCC(C2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane?
The InChIKey is QDFALVZSWPKOLD-PTSVWTKZSA-N. The full InChI is InChI=1S/C27H48O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h7,9,11,13,24-27H,3-6,8,10,12,14-23H2,1-2H3/b9-7+,13-11+.
What are the key properties of 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane?
1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane has a molecular weight of 388.68 g/mol, XLogP of 8.64, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane is sourced from PubChem (CID 18689101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).