2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane

C17H30O — CID 123607529

IUPAC2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane
SMILESC=CC(C)CCC1(CCC)CCCCC1C1CO1
InChIInChI=1S/C17H30O/c1-4-10-17(12-9-14(3)5-2)11-7-6-8-15(17)16-13-18-16/h5,14-16H,2,4,6-13H2,1,3H3
InChIKeyCCCSMBSFTGCGTL-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.96
Rot. Bonds7

About 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane

2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane (PubChem CID 123607529) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane.

Molecular Properties

Compound Name2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane
PubChem CID123607529
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane
SMILESC=CC(C)CCC1(CCC)CCCCC1C1CO1
InChIInChI=1S/C17H30O/c1-4-10-17(12-9-14(3)5-2)11-7-6-8-15(17)16-13-18-16/h5,14-16H,2,4,6-13H2,1,3H3
InChIKeyCCCSMBSFTGCGTL-UHFFFAOYSA-N
XLogP4.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane?
The IUPAC name of 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane (CID 123607529) is 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane.
What is the SMILES notation for 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane?
The canonical SMILES for 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane is C=CC(C)CCC1(CCC)CCCCC1C1CO1.
What is the InChIKey of 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane?
The InChIKey is CCCSMBSFTGCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-4-10-17(12-9-14(3)5-2)11-7-6-8-15(17)16-13-18-16/h5,14-16H,2,4,6-13H2,1,3H3.
What are the key properties of 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane?
2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane has a molecular weight of 250.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylpent-4-enyl)-2-propylcyclohexyl]oxirane is sourced from PubChem (CID 123607529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).