1-(1,3-dioxan-2-yl)-6-methylheptan-3-one

C12H22O3 — CID 102370088

IUPAC1-(1,3-dioxan-2-yl)-6-methylheptan-3-one
SMILESCC(C)CCC(=O)CCC1OCCCO1
InChIInChI=1S/C12H22O3/c1-10(2)4-5-11(13)6-7-12-14-8-3-9-15-12/h10,12H,3-9H2,1-2H3
InChIKeyFVQXKNUPYQSSSY-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds6

About 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one

1-(1,3-dioxan-2-yl)-6-methylheptan-3-one (PubChem CID 102370088) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)-6-methylheptan-3-one
PubChem CID102370088
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(1,3-dioxan-2-yl)-6-methylheptan-3-one
SMILESCC(C)CCC(=O)CCC1OCCCO1
InChIInChI=1S/C12H22O3/c1-10(2)4-5-11(13)6-7-12-14-8-3-9-15-12/h10,12H,3-9H2,1-2H3
InChIKeyFVQXKNUPYQSSSY-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

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
1-(1,3-Dioxan-2-yl)octan-3-one
CID 102370087
1-(1,3-Dioxan-2-yl)-4-methylpentan-3-one
CID 102370089
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)cycloheptan-1-one
CID 102370101
2-(1,3-Dioxan-2-ylmethyl)cyclooctan-1-one
CID 102370102
1-(2,2-Dimethyl-1,3-dioxan-5-yl)-3,3-difluorononan-2-one
CID 13962342
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one?
The IUPAC name of 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one (CID 102370088) is 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one?
The canonical SMILES for 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one is CC(C)CCC(=O)CCC1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one?
The InChIKey is FVQXKNUPYQSSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-10(2)4-5-11(13)6-7-12-14-8-3-9-15-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 1-(1,3-dioxan-2-yl)-6-methylheptan-3-one?
1-(1,3-dioxan-2-yl)-6-methylheptan-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-(1,3-dioxan-2-yl)-6-methylheptan-3-one is sourced from PubChem (CID 102370088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).