3-methylheptane;oxirane

C10H22O — CID 87730052

IUPAC3-methylheptane;oxirane
SMILESC1CO1.CCCCC(C)CC
InChIInChI=1S/C8H18.C2H4O/c1-4-6-7-8(3)5-2;1-2-3-1/h8H,4-7H2,1-3H3;1-2H2
InChIKeyUSWWGSIZKPJCIJ-UHFFFAOYSA-N
MW158.28 g/mol
LogP3.24
Rot. Bonds4

About 3-methylheptane;oxirane

3-methylheptane;oxirane (PubChem CID 87730052) has the molecular formula C10H22O and a molecular weight of 158.28 g/mol. Its IUPAC name is 3-methylheptane;oxirane.

Molecular Properties

Compound Name3-methylheptane;oxirane
PubChem CID87730052
Molecular FormulaC10H22O
Molecular Weight158.28 g/mol
Exact Mass158.17
IUPAC Name3-methylheptane;oxirane
SMILESC1CO1.CCCCC(C)CC
InChIInChI=1S/C8H18.C2H4O/c1-4-6-7-8(3)5-2;1-2-3-1/h8H,4-7H2,1-3H3;1-2H2
InChIKeyUSWWGSIZKPJCIJ-UHFFFAOYSA-N
XLogP3.24
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methylheptane;oxirane?
The IUPAC name of 3-methylheptane;oxirane (CID 87730052) is 3-methylheptane;oxirane.
What is the SMILES notation for 3-methylheptane;oxirane?
The canonical SMILES for 3-methylheptane;oxirane is C1CO1.CCCCC(C)CC.
What is the InChIKey of 3-methylheptane;oxirane?
The InChIKey is USWWGSIZKPJCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C2H4O/c1-4-6-7-8(3)5-2;1-2-3-1/h8H,4-7H2,1-3H3;1-2H2.
What are the key properties of 3-methylheptane;oxirane?
3-methylheptane;oxirane has a molecular weight of 158.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane;oxirane is sourced from PubChem (CID 87730052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).