4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane

C32H54 — CID 123856048

IUPAC4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane
SMILESCCCC1CCC(=C2CCCC(C#CC3CCC(CCC)C(CCC)C3)C2)CC1CCC
InChIInChI=1S/C32H54/c1-5-10-27-19-18-26(23-29(27)12-7-3)17-16-25-14-9-15-31(22-25)32-21-20-28(11-6-2)30(24-32)13-8-4/h25-30H,5-15,18-24H2,1-4H3
InChIKeyVPCCVCUYUTZKNX-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.13
Rot. Bonds8

About 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane

4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane (PubChem CID 123856048) has the molecular formula C32H54 and a molecular weight of 438.78 g/mol. Its IUPAC name is 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane.

Molecular Properties

Compound Name4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane
PubChem CID123856048
Molecular FormulaC32H54
Molecular Weight438.78 g/mol
Exact Mass438.42
IUPAC Name4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane
SMILESCCCC1CCC(=C2CCCC(C#CC3CCC(CCC)C(CCC)C3)C2)CC1CCC
InChIInChI=1S/C32H54/c1-5-10-27-19-18-26(23-29(27)12-7-3)17-16-25-14-9-15-31(22-25)32-21-20-28(11-6-2)30(24-32)13-8-4/h25-30H,5-15,18-24H2,1-4H3
InChIKeyVPCCVCUYUTZKNX-UHFFFAOYSA-N
XLogP10.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane?
The IUPAC name of 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane (CID 123856048) is 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane.
What is the SMILES notation for 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane?
The canonical SMILES for 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane is CCCC1CCC(=C2CCCC(C#CC3CCC(CCC)C(CCC)C3)C2)CC1CCC.
What is the InChIKey of 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane?
The InChIKey is VPCCVCUYUTZKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54/c1-5-10-27-19-18-26(23-29(27)12-7-3)17-16-25-14-9-15-31(22-25)32-21-20-28(11-6-2)30(24-32)13-8-4/h25-30H,5-15,18-24H2,1-4H3.
What are the key properties of 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane?
4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane has a molecular weight of 438.78 g/mol, XLogP of 10.13, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,4-dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane is sourced from PubChem (CID 123856048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).