7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one

C11H20O3 — CID 14905220

IUPAC7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
SMILESCC(=O)CCCCCC1(C)OCCO1
InChIInChI=1S/C11H20O3/c1-10(12)6-4-3-5-7-11(2)13-8-9-14-11/h3-9H2,1-2H3
InChIKeyXZWIDZZNLNZBHI-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds6

About 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one

7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one (PubChem CID 14905220) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one.

Molecular Properties

Compound Name7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
PubChem CID14905220
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
SMILESCC(=O)CCCCCC1(C)OCCO1
InChIInChI=1S/C11H20O3/c1-10(12)6-4-3-5-7-11(2)13-8-9-14-11/h3-9H2,1-2H3
InChIKeyXZWIDZZNLNZBHI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2-Isopropylidene-3-decanoylglycerol
CID 171586
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
Decanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 623166
8-(1,3-Dioxolan-2-yl)octanal
CID 13164764
1,3-Dioxolane-2,2-dipropanoic acid, diethyl ester
CID 285696
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl Octanoate
CID 11230661
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)hexan-2-one
CID 69810804
1,3-Dioxolane-2,2-dipropanoic acid, dimethyl ester
CID 594346
Methyl 5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
CID 11063488
1,4-Dioxaspiro[4.6]undecan-7-one
CID 13298812
11-(1,3-Dioxolan-2-yl)undecanal
CID 54567157
Methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate
CID 59850531

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
The IUPAC name of 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one (CID 14905220) is 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one.
What is the SMILES notation for 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
The canonical SMILES for 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one is CC(=O)CCCCCC1(C)OCCO1.
What is the InChIKey of 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
The InChIKey is XZWIDZZNLNZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-10(12)6-4-3-5-7-11(2)13-8-9-14-11/h3-9H2,1-2H3.
What are the key properties of 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-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 7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one is sourced from PubChem (CID 14905220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).