3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione

C12H20O4 — CID 14732298

IUPAC3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione
SMILESCC(=O)CCCC(CC1OCCO1)C(C)=O
InChIInChI=1S/C12H20O4/c1-9(13)4-3-5-11(10(2)14)8-12-15-6-7-16-12/h11-12H,3-8H2,1-2H3
InChIKeyQGQWJIJALHPHCP-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.71
Rot. Bonds7

About 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione

3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione (PubChem CID 14732298) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione
PubChem CID14732298
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione
SMILESCC(=O)CCCC(CC1OCCO1)C(C)=O
InChIInChI=1S/C12H20O4/c1-9(13)4-3-5-11(10(2)14)8-12-15-6-7-16-12/h11-12H,3-8H2,1-2H3
InChIKeyQGQWJIJALHPHCP-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione 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

2-(2,2-Diethoxyethyl)cyclohexanone
CID 568502
8-(2-Methyl-1,3-dioxolan-2-yl)-7-tetradecanone
CID 13600696
(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
CID 102211461
2-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 10774339
9-(2-Oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one
CID 135041201
4-(2-Ethyl-1,3-dioxolan-2-yl)pentan-2-one
CID 10655154
3-(2,2-Dimethoxyethyl)octan-2-one
CID 25062093
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 11183218
3-[2-(1,3-Dioxolan-2-yl)ethyl]-3-methylcyclohexan-1-one
CID 12452561
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 12452563
3-[3-(1,3-Dioxolan-2-yl)propyl]cycloheptan-1-one
CID 13029105

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione?
The IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione (CID 14732298) is 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione.
What is the SMILES notation for 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione?
The canonical SMILES for 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione is CC(=O)CCCC(CC1OCCO1)C(C)=O.
What is the InChIKey of 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione?
The InChIKey is QGQWJIJALHPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(13)4-3-5-11(10(2)14)8-12-15-6-7-16-12/h11-12H,3-8H2,1-2H3.
What are the key properties of 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione?
3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione has a molecular weight of 228.29 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-ylmethyl)octane-2,7-dione is sourced from PubChem (CID 14732298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).