1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane

C24H42 — CID 19985111

IUPAC1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
SMILESCCCCCCCC1CCC(C#CC2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H42/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)20-19-23-15-11-21(9-4-2)12-16-23/h21-24H,3-18H2,1-2H3
InChIKeyVROICVATZPDRQU-UHFFFAOYSA-N
MW330.60 g/mol
LogP7.76
Rot. Bonds8

About 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane

1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane (PubChem CID 19985111) has the molecular formula C24H42 and a molecular weight of 330.60 g/mol. Its IUPAC name is 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane.

Molecular Properties

Compound Name1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
PubChem CID19985111
Molecular FormulaC24H42
Molecular Weight330.60 g/mol
Exact Mass330.33
IUPAC Name1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
SMILESCCCCCCCC1CCC(C#CC2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H42/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)20-19-23-15-11-21(9-4-2)12-16-23/h21-24H,3-18H2,1-2H3
InChIKeyVROICVATZPDRQU-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 57.76
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-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 145484566
1-pentyl-4-prop-1-ynylcyclohexane
CID 90984022
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
The IUPAC name of 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane (CID 19985111) is 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane.
What is the SMILES notation for 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
The canonical SMILES for 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane is CCCCCCCC1CCC(C#CC2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
The InChIKey is VROICVATZPDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)20-19-23-15-11-21(9-4-2)12-16-23/h21-24H,3-18H2,1-2H3.
What are the key properties of 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane has a molecular weight of 330.60 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane is sourced from PubChem (CID 19985111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).