3-methyl-7-propyloxepan-2-one

C10H18O2 — CID 25003699

IUPAC3-methyl-7-propyloxepan-2-one
SMILESCCCC1CCCC(C)C(=O)O1
InChIInChI=1S/C10H18O2/c1-3-5-9-7-4-6-8(2)10(11)12-9/h8-9H,3-7H2,1-2H3
InChIKeyZOQKOJHXBZWUPT-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.52
Rot. Bonds2

About 3-methyl-7-propyloxepan-2-one

3-methyl-7-propyloxepan-2-one (PubChem CID 25003699) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methyl-7-propyloxepan-2-one.

Molecular Properties

Compound Name3-methyl-7-propyloxepan-2-one
PubChem CID25003699
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methyl-7-propyloxepan-2-one
SMILESCCCC1CCCC(C)C(=O)O1
InChIInChI=1S/C10H18O2/c1-3-5-9-7-4-6-8(2)10(11)12-9/h8-9H,3-7H2,1-2H3
InChIKeyZOQKOJHXBZWUPT-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

13-propyl-oxacyclotridecan-2-one
CID 54410072
3-propan-2-yl-6-propyloxan-2-one
CID 121443902
6-(bromomethyl)-3-methyloxan-2-one
CID 154701913
(10Z)-16-propyl-1-oxacyclohexadec-10-en-2-one
CID 165161767
(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one
CID 102182064
(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one
CID 118199330
6-icosyloxan-2-one
CID 100966702
(3R)-3-methyloxan-2-one
CID 11804714
trans-(2S,6S)-2,6-dipropylcyclohexan-1-one
CID 12712312
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
5-[(Z)-hex-3-enyl]-3-methyloxolan-2-one
CID 70117753
(1R,14R)-5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione
CID 177498629

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propyloxepan-2-one?
The IUPAC name of 3-methyl-7-propyloxepan-2-one (CID 25003699) is 3-methyl-7-propyloxepan-2-one.
What is the SMILES notation for 3-methyl-7-propyloxepan-2-one?
The canonical SMILES for 3-methyl-7-propyloxepan-2-one is CCCC1CCCC(C)C(=O)O1.
What is the InChIKey of 3-methyl-7-propyloxepan-2-one?
The InChIKey is ZOQKOJHXBZWUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-9-7-4-6-8(2)10(11)12-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-methyl-7-propyloxepan-2-one?
3-methyl-7-propyloxepan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propyloxepan-2-one is sourced from PubChem (CID 25003699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).