1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane

C27H42 — CID 19424985

IUPAC1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
SMILESCCCCCC1CCC(C#C/C=C/C#CC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C27H42/c1-3-5-9-13-25-20-22-27(23-21-25)15-11-8-7-10-14-26-18-16-24(17-19-26)12-6-4-2/h7-8,24-27H,3-6,9,12-13,16-23H2,1-2H3/b8-7+
InChIKeyHVXXSGMZTMLYKR-BQYQJAHWSA-N
MW366.63 g/mol
LogP7.93
Rot. Bonds7

About 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane

1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane (PubChem CID 19424985) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
PubChem CID19424985
Molecular FormulaC27H42
Molecular Weight366.63 g/mol
Exact Mass366.33
IUPAC Name1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
SMILESCCCCCC1CCC(C#C/C=C/C#CC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C27H42/c1-3-5-9-13-25-20-22-27(23-21-25)15-11-8-7-10-14-26-18-16-24(17-19-26)12-6-4-2/h7-8,24-27H,3-6,9,12-13,16-23H2,1-2H3/b8-7+
InChIKeyHVXXSGMZTMLYKR-BQYQJAHWSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-propyl-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424873
1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 19985111
1-pentyl-4-prop-1-ynylcyclohexane
CID 90984022
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
1-(difluoromethyl)-4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54354889
hexane;pentylcyclopropane
CID 159592467
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane?
The IUPAC name of 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane (CID 19424985) is 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane is CCCCCC1CCC(C#C/C=C/C#CC2CCC(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane?
The InChIKey is HVXXSGMZTMLYKR-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H42/c1-3-5-9-13-25-20-22-27(23-21-25)15-11-8-7-10-14-26-18-16-24(17-19-26)12-6-4-2/h7-8,24-27H,3-6,9,12-13,16-23H2,1-2H3/b8-7+.
What are the key properties of 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane?
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane has a molecular weight of 366.63 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane is sourced from PubChem (CID 19424985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).