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

C25H44O — CID 18689040

IUPAC1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane
SMILESC/C=C/C=C/COC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C25H44O/c1-3-5-7-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)26-21-11-8-6-4-2/h4,6,8,11,22-25H,3,5,7,9-10,12-21H2,1-2H3/b6-4+,11-8+
InChIKeyVLMJDUHUWYCFSE-JRRWEWNMSA-N
MW360.63 g/mol
LogP7.86
Rot. Bonds11

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

1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane (PubChem CID 18689040) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane
PubChem CID18689040
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane
SMILESC/C=C/C=C/COC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C25H44O/c1-3-5-7-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)26-21-11-8-6-4-2/h4,6,8,11,22-25H,3,5,7,9-10,12-21H2,1-2H3/b6-4+,11-8+
InChIKeyVLMJDUHUWYCFSE-JRRWEWNMSA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.86
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-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane?
The IUPAC name of 1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane (CID 18689040) is 1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane?
The canonical SMILES for 1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane is C/C=C/C=C/COC1CCC(C2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of 1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane?
The InChIKey is VLMJDUHUWYCFSE-JRRWEWNMSA-N. The full InChI is InChI=1S/C25H44O/c1-3-5-7-9-10-12-22-13-15-23(16-14-22)24-17-19-25(20-18-24)26-21-11-8-6-4-2/h4,6,8,11,22-25H,3,5,7,9-10,12-21H2,1-2H3/b6-4+,11-8+.
What are the key properties of 1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane?
1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane has a molecular weight of 360.63 g/mol, XLogP of 7.86, 11 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)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane is sourced from PubChem (CID 18689040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).