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

C19H34O — CID 18689031

IUPAC1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane
SMILESC/C=C/C=C/COC1CCC(CCCCCCC)CC1
InChIInChI=1S/C19H34O/c1-3-5-7-9-10-12-18-13-15-19(16-14-18)20-17-11-8-6-4-2/h4,6,8,11,18-19H,3,5,7,9-10,12-17H2,1-2H3/b6-4+,11-8+
InChIKeyLSZIQLAGLBLBCS-JRRWEWNMSA-N
MW278.48 g/mol
LogP6.05
Rot. Bonds10

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

1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane (PubChem CID 18689031) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane.

Molecular Properties

Compound Name1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane
PubChem CID18689031
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane
SMILESC/C=C/C=C/COC1CCC(CCCCCCC)CC1
InChIInChI=1S/C19H34O/c1-3-5-7-9-10-12-18-13-15-19(16-14-18)20-17-11-8-6-4-2/h4,6,8,11,18-19H,3,5,7,9-10,12-17H2,1-2H3/b6-4+,11-8+
InChIKeyLSZIQLAGLBLBCS-JRRWEWNMSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.05
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-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane?
The IUPAC name of 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane (CID 18689031) is 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane.
What is the SMILES notation for 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane?
The canonical SMILES for 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane is C/C=C/C=C/COC1CCC(CCCCCCC)CC1.
What is the InChIKey of 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane?
The InChIKey is LSZIQLAGLBLBCS-JRRWEWNMSA-N. The full InChI is InChI=1S/C19H34O/c1-3-5-7-9-10-12-18-13-15-19(16-14-18)20-17-11-8-6-4-2/h4,6,8,11,18-19H,3,5,7,9-10,12-17H2,1-2H3/b6-4+,11-8+.
What are the key properties of 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane?
1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane has a molecular weight of 278.48 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane is sourced from PubChem (CID 18689031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).