2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol

C9H18O2 — CID 170847999

IUPAC2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol
SMILESCC(C)CC(C)(O)CC1CO1
InChIInChI=1S/C9H18O2/c1-7(2)4-9(3,10)5-8-6-11-8/h7-8,10H,4-6H2,1-3H3
InChIKeyQRHJWZMZSVOVSN-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.57
Rot. Bonds4

About 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol

2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol (PubChem CID 170847999) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol
PubChem CID170847999
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol
SMILESCC(C)CC(C)(O)CC1CO1
InChIInChI=1S/C9H18O2/c1-7(2)4-9(3,10)5-8-6-11-8/h7-8,10H,4-6H2,1-3H3
InChIKeyQRHJWZMZSVOVSN-UHFFFAOYSA-N
XLogP1.57
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol?
The IUPAC name of 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol (CID 170847999) is 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol.
What is the SMILES notation for 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol?
The canonical SMILES for 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol is CC(C)CC(C)(O)CC1CO1.
What is the InChIKey of 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol?
The InChIKey is QRHJWZMZSVOVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)4-9(3,10)5-8-6-11-8/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol?
2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol has a molecular weight of 158.24 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(oxiran-2-yl)pentan-2-ol is sourced from PubChem (CID 170847999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).