1-heptyl-4-hexa-2,4-dienoxycyclohexane

C19H34O — CID 54051203

IUPAC1-heptyl-4-hexa-2,4-dienoxycyclohexane
SMILESCC=CC=CCOC1CCC(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
InChIKeyLSZIQLAGLBLBCS-UHFFFAOYSA-N
MW278.48 g/mol
LogP6.05
Rot. Bonds10

About 1-heptyl-4-hexa-2,4-dienoxycyclohexane

1-heptyl-4-hexa-2,4-dienoxycyclohexane (PubChem CID 54051203) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 1-heptyl-4-hexa-2,4-dienoxycyclohexane.

Molecular Properties

Compound Name1-heptyl-4-hexa-2,4-dienoxycyclohexane
PubChem CID54051203
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name1-heptyl-4-hexa-2,4-dienoxycyclohexane
SMILESCC=CC=CCOC1CCC(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
InChIKeyLSZIQLAGLBLBCS-UHFFFAOYSA-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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Related Compounds

2,3-Difluoro-1-(4-methylheptyl)-4-prop-2-enoxycyclohexane
CID 89799186
(1R)-2,3-difluoro-1-(4-methylheptyl)-4-prop-2-enoxycyclohexane
CID 89891559
2-Fluoro-4-hexyl-1-prop-2-enoxycyclohexane
CID 140870749
2-Fluoro-4-pentyl-1-prop-2-enoxycyclohexane
CID 140870750
triethyl-[(2E,4E)-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexa-2,4-dienyl]germane
CID 134905046
Lithium 4-methyldecoxybenzene
CID 14069914
lithium [(4S)-4-methyldecoxy]benzene
CID 14069916
Lithium 4-methyldodecoxybenzene
CID 14365104
lithium [(4S)-4-methyldodecoxy]benzene
CID 14365106
1-heptyl-4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexane
CID 18689031
1-[(2E,4E)-hexa-2,4-dienoxy]-4-(4-pentylcyclohexyl)cyclohexane
CID 18689037
1-heptyl-4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexane
CID 18689040

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-hexa-2,4-dienoxycyclohexane?
The IUPAC name of 1-heptyl-4-hexa-2,4-dienoxycyclohexane (CID 54051203) is 1-heptyl-4-hexa-2,4-dienoxycyclohexane.
What is the SMILES notation for 1-heptyl-4-hexa-2,4-dienoxycyclohexane?
The canonical SMILES for 1-heptyl-4-hexa-2,4-dienoxycyclohexane is CC=CC=CCOC1CCC(CCCCCCC)CC1.
What is the InChIKey of 1-heptyl-4-hexa-2,4-dienoxycyclohexane?
The InChIKey is LSZIQLAGLBLBCS-UHFFFAOYSA-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.
What are the key properties of 1-heptyl-4-hexa-2,4-dienoxycyclohexane?
1-heptyl-4-hexa-2,4-dienoxycyclohexane 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-hexa-2,4-dienoxycyclohexane is sourced from PubChem (CID 54051203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).