1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one

C11H20O3 — CID 14905213

IUPAC1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one
SMILESCCCC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C11H20O3/c1-3-5-10(12)6-4-7-11(2)13-8-9-14-11/h3-9H2,1-2H3
InChIKeyHBNMAXLUNLXDEM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds6

About 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one

1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one (PubChem CID 14905213) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one
PubChem CID14905213
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one
SMILESCCCC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C11H20O3/c1-3-5-10(12)6-4-7-11(2)13-8-9-14-11/h3-9H2,1-2H3
InChIKeyHBNMAXLUNLXDEM-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
The IUPAC name of 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one (CID 14905213) is 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one.
What is the SMILES notation for 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
The canonical SMILES for 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one is CCCC(=O)CCCC1(C)OCCO1.
What is the InChIKey of 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
The InChIKey is HBNMAXLUNLXDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-10(12)6-4-7-11(2)13-8-9-14-11/h3-9H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one has a molecular weight of 200.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one is sourced from PubChem (CID 14905213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).