1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one

C12H22O3 — CID 11435846

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCC1COC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-9(2)7-10(13)5-6-11-8-14-12(3,4)15-11/h9,11H,5-8H2,1-4H3
InChIKeyHDTFGZMPAYQBKE-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds5

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one (PubChem CID 11435846) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one
PubChem CID11435846
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCC1COC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-9(2)7-10(13)5-6-11-8-14-12(3,4)15-11/h9,11H,5-8H2,1-4H3
InChIKeyHDTFGZMPAYQBKE-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one
CID 71170301
9-Methyl-1,4-dioxaspiro[4.6]undecan-8-one
CID 12850524
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one
CID 11791366
5-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)-3-hexanone
CID 13040590
4-(2,2,5,5-Tetramethyl-1,3-dioxolan-4-yl)butan-2-one
CID 13967694
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
1-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]pentan-1-one
CID 49780958
1-(2-Ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one
CID 134895321
5-Methyl-1-(2-propan-2-yl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895324
5-Methyl-1-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895385
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one
CID 146020070

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one (CID 11435846) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one is CC(C)CC(=O)CCC1COC(C)(C)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one?
The InChIKey is HDTFGZMPAYQBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)7-10(13)5-6-11-8-14-12(3,4)15-11/h9,11H,5-8H2,1-4H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one has a molecular weight of 214.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one is sourced from PubChem (CID 11435846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).