1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one

C12H20O4 — CID 88737356

IUPAC1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one
SMILESCCC(=O)C1(C2CCCCCO2)OCCO1
InChIInChI=1S/C12H20O4/c1-2-10(13)12(15-8-9-16-12)11-6-4-3-5-7-14-11/h11H,2-9H2,1H3
InChIKeyARFZJOCYFYNWDC-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.67
Rot. Bonds3

About 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one

1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one (PubChem CID 88737356) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one
PubChem CID88737356
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one
SMILESCCC(=O)C1(C2CCCCCO2)OCCO1
InChIInChI=1S/C12H20O4/c1-2-10(13)12(15-8-9-16-12)11-6-4-3-5-7-14-11/h11H,2-9H2,1H3
InChIKeyARFZJOCYFYNWDC-UHFFFAOYSA-N
XLogP1.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
7-Decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 14282949
1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 121224825
4-(2-Methyl-1,3-dioxolan-2-yl)-1-[(2rs,3sr)-3-methyloxiranyl]butan-1-one
CID 129738592
5-[3-(Methoxymethoxy)propyl]oxolan-3-one
CID 134859900
1-[(4S,5R)-5-butyl-2-methoxy-1,3-dioxolan-4-yl]ethanone
CID 135036879
2-Hexadecanone, 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-
CID 537250
2-Heptadecanone, 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-
CID 538731
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-one
CID 11287573
1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
CID 11602827
1-[(4R,5R)-5-decanoyl-2,2-dimethyl-1,3-dioxolan-4-yl]decan-1-one
CID 15384969
2-Methoxy-2-methyl-5-undecyloxolan-3-one
CID 85405640

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one?
The IUPAC name of 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one (CID 88737356) is 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one?
The canonical SMILES for 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one is CCC(=O)C1(C2CCCCCO2)OCCO1.
What is the InChIKey of 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one?
The InChIKey is ARFZJOCYFYNWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-10(13)12(15-8-9-16-12)11-6-4-3-5-7-14-11/h11H,2-9H2,1H3.
What are the key properties of 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one?
1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one has a molecular weight of 228.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxepan-2-yl)-1,3-dioxolan-2-yl]propan-1-one is sourced from PubChem (CID 88737356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).