7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one

C12H18O5 — CID 67063189

IUPAC7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one
SMILESCC1OCCOC(=O)C1C1CCCCC(=O)O1
InChIInChI=1S/C12H18O5/c1-8-11(12(14)16-7-6-15-8)9-4-2-3-5-10(13)17-9/h8-9,11H,2-7H2,1H3
InChIKeyDIVFHFASQRDAIB-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds1

About 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one

7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one (PubChem CID 67063189) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one.

Molecular Properties

Compound Name7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one
PubChem CID67063189
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one
SMILESCC1OCCOC(=O)C1C1CCCCC(=O)O1
InChIInChI=1S/C12H18O5/c1-8-11(12(14)16-7-6-15-8)9-4-2-3-5-10(13)17-9/h8-9,11H,2-7H2,1H3
InChIKeyDIVFHFASQRDAIB-UHFFFAOYSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349
2-Oxepanone, 4-methyl-7-(1-methylethyl)-, (4R,7S)-
CID 11116489
(4S,7R)-7-isopropyl-4-methyloxepan-2-one
CID 11126704
[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
(4R,7R)-7-isopropyl-4-methyloxepan-2-one
CID 12312747
(7S)-4-methyl-7-propan-2-yloxepan-2-one
CID 150283308
6-(7-Oxooxepan-2-yl)-1,4-dioxepan-5-one
CID 91080964
(r)-3-(12-Methyl-tetradecanoyloxy)-12-methyl-tetradecanoic acid methyl ester
CID 129717915
3-(Pentadecanoyloxy)-12-methyl-tetradecanoic acid methyl ester
CID 129717938

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
The IUPAC name of 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one (CID 67063189) is 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one.
What is the SMILES notation for 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
The canonical SMILES for 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one is CC1OCCOC(=O)C1C1CCCCC(=O)O1.
What is the InChIKey of 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
The InChIKey is DIVFHFASQRDAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8-11(12(14)16-7-6-15-8)9-4-2-3-5-10(13)17-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one has a molecular weight of 242.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one is sourced from PubChem (CID 67063189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).