7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one

C10H16O3 — CID 174496680

IUPAC7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one
SMILESC=C1COCC(C)(C)CCOC1=O
InChIInChI=1S/C10H16O3/c1-8-6-12-7-10(2,3)4-5-13-9(8)11/h1,4-7H2,2-3H3
InChIKeyBHCRCVYUPFXVQD-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds

About 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one

7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one (PubChem CID 174496680) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one
PubChem CID174496680
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one
SMILESC=C1COCC(C)(C)CCOC1=O
InChIInChI=1S/C10H16O3/c1-8-6-12-7-10(2,3)4-5-13-9(8)11/h1,4-7H2,2-3H3
InChIKeyBHCRCVYUPFXVQD-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 102242675
3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one
CID 158117388
3,3-dimethyl-oxacyclotetradecane
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5-ethyl-5-methyl-3-methylideneoxan-2-one
CID 101264054
6,6-dimethyl-1,4-oxazepan-3-one
CID 149324923
3-methylideneoxepan-2-one
CID 13113479
(5S)-9,9-dimethyl-8-methylidene-2-oxaspiro[4.4]nonan-1-one
CID 10866939
6-methyl-3-methylideneoxepan-2-one
CID 59460121
5,5-dimethyl-1,3-oxazepan-2-one;ethane
CID 143321843
3-methylidene-oxacyclotetradecan-2-one
CID 14815029
3-methylideneoxolan-2-one;pyrrole-2,5-dione
CID 157347209

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
The IUPAC name of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one (CID 174496680) is 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one.
What is the SMILES notation for 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
The canonical SMILES for 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one is C=C1COCC(C)(C)CCOC1=O.
What is the InChIKey of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
The InChIKey is BHCRCVYUPFXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8-6-12-7-10(2,3)4-5-13-9(8)11/h1,4-7H2,2-3H3.
What are the key properties of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one is sourced from PubChem (CID 174496680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).