2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one

C12H20O3 — CID 102370101

IUPAC2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CC1OCCCO1
InChIInChI=1S/C12H20O3/c13-11-6-3-1-2-5-10(11)9-12-14-7-4-8-15-12/h10,12H,1-9H2
InChIKeyOFEDYBYABKPPQC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds2

About 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one

2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one (PubChem CID 102370101) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one
PubChem CID102370101
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CC1OCCCO1
InChIInChI=1S/C12H20O3/c13-11-6-3-1-2-5-10(11)9-12-14-7-4-8-15-12/h10,12H,1-9H2
InChIKeyOFEDYBYABKPPQC-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-Diethoxyethyl)cyclohexanone
CID 568502
3-(1,3-Dioxan-2-yl)cyclohexanone
CID 14388142
1-Cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one
CID 102370090
3-(2,2-Dimethoxyethyl)octan-2-one
CID 25062093
3-Dimethoxymethyl-cyclododecanon
CID 85891337
1-(1,3-Dioxan-2-yl)-6-methylheptan-3-one
CID 102370088
2-(1,3-Dioxan-2-ylmethyl)cyclopentan-1-one
CID 102370099
2-(1,3-Dioxan-2-ylmethyl)cyclohexan-1-one
CID 102370100
2-(1,3-Dioxan-2-ylmethyl)cyclooctan-1-one
CID 102370102
3-Octanone, 8-(6-tricosyl-2-methyl-1,3-dioxan-4-yl)-4-methyl-, [4R-[4alpha(R*),6beta]]-
CID 546642
1-Cyclohexyl-4,4-diethoxy-1-butanone
CID 559186
3-(3,3-Diethoxypropyl)cyclohexan-1-one
CID 102015952

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one?
The IUPAC name of 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one (CID 102370101) is 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one?
The canonical SMILES for 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one is O=C1CCCCCC1CC1OCCCO1.
What is the InChIKey of 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one?
The InChIKey is OFEDYBYABKPPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c13-11-6-3-1-2-5-10(11)9-12-14-7-4-8-15-12/h10,12H,1-9H2.
What are the key properties of 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one?
2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 102370101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).