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

C25H44O — CID 18689106

IUPAC1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCC/C=C/C=C/COC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C25H44O/c1-3-5-7-8-9-11-21-26-25-19-17-24(18-20-25)23-15-13-22(14-16-23)12-10-6-4-2/h7-9,11,22-25H,3-6,10,12-21H2,1-2H3/b8-7+,11-9+
InChIKeyNZHSGKOYLWQRFT-MFDVASPDSA-N
MW360.63 g/mol
LogP7.86
Rot. Bonds11

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

1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 18689106) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID18689106
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCC/C=C/C=C/COC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C25H44O/c1-3-5-7-8-9-11-21-26-25-19-17-24(18-20-25)23-15-13-22(14-16-23)12-10-6-4-2/h7-9,11,22-25H,3-6,10,12-21H2,1-2H3/b8-7+,11-9+
InChIKeyNZHSGKOYLWQRFT-MFDVASPDSA-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-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane (CID 18689106) is 1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane is CCC/C=C/C=C/COC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is NZHSGKOYLWQRFT-MFDVASPDSA-N. The full InChI is InChI=1S/C25H44O/c1-3-5-7-8-9-11-21-26-25-19-17-24(18-20-25)23-15-13-22(14-16-23)12-10-6-4-2/h7-9,11,22-25H,3-6,10,12-21H2,1-2H3/b8-7+,11-9+.
What are the key properties of 1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane?
1-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)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-[(2E,4E)-octa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 18689106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).