(6S)-6-methyloxepan-2-one

C7H12O2 — CID 14866717

IUPAC(6S)-6-methyloxepan-2-one
SMILESC[C@H]1CCCC(=O)OC1
InChIInChI=1S/C7H12O2/c1-6-3-2-4-7(8)9-5-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyGZGQVPASOBQUKB-LURJTMIESA-N
MW128.17 g/mol
LogP1.35
Rot. Bonds

About (6S)-6-methyloxepan-2-one

(6S)-6-methyloxepan-2-one (PubChem CID 14866717) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (6S)-6-methyloxepan-2-one.

Molecular Properties

Compound Name(6S)-6-methyloxepan-2-one
PubChem CID14866717
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(6S)-6-methyloxepan-2-one
SMILESC[C@H]1CCCC(=O)OC1
InChIInChI=1S/C7H12O2/c1-6-3-2-4-7(8)9-5-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyGZGQVPASOBQUKB-LURJTMIESA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

35-methyl-1-oxacyclohexatriacont-28-en-2-one
CID 154573541
(23Z)-32-methyl-1-oxacyclotritriacont-23-en-2-one
CID 171118973
(25Z)-32-methyl-1-oxacyclotritriacont-25-en-2-one
CID 171118974
(13R)-9,9-difluoro-13-methyl-oxacyclotetradecan-2-one
CID 132556996
methane;5-methyloxan-2-one;4-methyloxolan-2-one
CID 160997869
6-hydroxyoxepan-2-one
CID 130130371
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
CID 18738133
3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione
CID 69190780
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
2-methyl-1,4-dioxacyclooctadecane-5,18-dione
CID 18006200
(2R)-2-methyl-1,4-dioxacyclotetradecane-5,14-dione
CID 7075077

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyloxepan-2-one?
The IUPAC name of (6S)-6-methyloxepan-2-one (CID 14866717) is (6S)-6-methyloxepan-2-one.
What is the SMILES notation for (6S)-6-methyloxepan-2-one?
The canonical SMILES for (6S)-6-methyloxepan-2-one is C[C@H]1CCCC(=O)OC1.
What is the InChIKey of (6S)-6-methyloxepan-2-one?
The InChIKey is GZGQVPASOBQUKB-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O2/c1-6-3-2-4-7(8)9-5-6/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (6S)-6-methyloxepan-2-one?
(6S)-6-methyloxepan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyloxepan-2-one is sourced from PubChem (CID 14866717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).