7-(4-methylhexyl)oxepan-2-one

C13H24O2 — CID 85125993

IUPAC7-(4-methylhexyl)oxepan-2-one
SMILESCCC(C)CCCC1CCCCC(=O)O1
InChIInChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3
InChIKeyFWCJVEHVQQNKBH-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.69
Rot. Bonds5

About 7-(4-methylhexyl)oxepan-2-one

7-(4-methylhexyl)oxepan-2-one (PubChem CID 85125993) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 7-(4-methylhexyl)oxepan-2-one.

Molecular Properties

Compound Name7-(4-methylhexyl)oxepan-2-one
PubChem CID85125993
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name7-(4-methylhexyl)oxepan-2-one
SMILESCCC(C)CCCC1CCCCC(=O)O1
InChIInChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3
InChIKeyFWCJVEHVQQNKBH-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylhexyl)oxepan-2-one?
The IUPAC name of 7-(4-methylhexyl)oxepan-2-one (CID 85125993) is 7-(4-methylhexyl)oxepan-2-one.
What is the SMILES notation for 7-(4-methylhexyl)oxepan-2-one?
The canonical SMILES for 7-(4-methylhexyl)oxepan-2-one is CCC(C)CCCC1CCCCC(=O)O1.
What is the InChIKey of 7-(4-methylhexyl)oxepan-2-one?
The InChIKey is FWCJVEHVQQNKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 7-(4-methylhexyl)oxepan-2-one?
7-(4-methylhexyl)oxepan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylhexyl)oxepan-2-one is sourced from PubChem (CID 85125993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).