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

C12H22O3 — CID 134895321

IUPAC1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one
SMILESCCC1(CCC(=O)CC(C)C)OCCO1
InChIInChI=1S/C12H22O3/c1-4-12(14-7-8-15-12)6-5-11(13)9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyGIFOCBUHRBKPIP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds6

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

1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one (PubChem CID 134895321) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one.

Molecular Properties

Compound Name1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one
PubChem CID134895321
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one
SMILESCCC1(CCC(=O)CC(C)C)OCCO1
InChIInChI=1S/C12H22O3/c1-4-12(14-7-8-15-12)6-5-11(13)9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyGIFOCBUHRBKPIP-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

8-(2-Methyl-1,3-dioxolan-2-yl)-7-tetradecanone
CID 13600696
4-(2-Ethyl-1,3-dioxolan-2-yl)pentan-2-one
CID 10655154
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
2-(2-Methyl-1,3-dioxolan-2-yl)cyclohexanone
CID 13112445
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
2-(3,3-Ethylenedioxypropyl)cyclododecanone
CID 14975046
3-[2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]cyclopentan-1-one
CID 15122652
1-(1,4-Dioxaspiro[4.4]nonan-9-yl)butan-2-one
CID 15122653
1,4-Dioxaspiro[4.11]hexadecane-7-carbaldehyde
CID 24976496

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one?
The IUPAC name of 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one (CID 134895321) is 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one.
What is the SMILES notation for 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one?
The canonical SMILES for 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one is CCC1(CCC(=O)CC(C)C)OCCO1.
What is the InChIKey of 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one?
The InChIKey is GIFOCBUHRBKPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-12(14-7-8-15-12)6-5-11(13)9-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one?
1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one has a molecular weight of 214.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one is sourced from PubChem (CID 134895321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).