2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane

C9H17ClO — CID 123310397

IUPAC2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane
SMILESCC(C)(Cl)CC(C)(C)C1CO1
InChIInChI=1S/C9H17ClO/c1-8(2,7-5-11-7)6-9(3,4)10/h7H,5-6H2,1-4H3
InChIKeyIPVSMRSUUNSNTF-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.82
Rot. Bonds3

About 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane

2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane (PubChem CID 123310397) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane.

Molecular Properties

Compound Name2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane
PubChem CID123310397
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane
SMILESCC(C)(Cl)CC(C)(C)C1CO1
InChIInChI=1S/C9H17ClO/c1-8(2,7-5-11-7)6-9(3,4)10/h7H,5-6H2,1-4H3
InChIKeyIPVSMRSUUNSNTF-UHFFFAOYSA-N
XLogP2.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-chloro-2,4-dimethylpentan-2-yl)oxirane?
The IUPAC name of 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane (CID 123310397) is 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane.
What is the SMILES notation for 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane?
The canonical SMILES for 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane is CC(C)(Cl)CC(C)(C)C1CO1.
What is the InChIKey of 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane?
The InChIKey is IPVSMRSUUNSNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-8(2,7-5-11-7)6-9(3,4)10/h7H,5-6H2,1-4H3.
What are the key properties of 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane?
2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane has a molecular weight of 176.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,4-dimethylpentan-2-yl)oxirane is sourced from PubChem (CID 123310397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).