diethyl 4-butanoyl-2,6-dimethylideneheptanedioate

C17H26O5 — CID 54762619

IUPACdiethyl 4-butanoyl-2,6-dimethylideneheptanedioate
SMILESC=C(CC(CC(=C)C(=O)OCC)C(=O)CCC)C(=O)OCC
InChIInChI=1S/C17H26O5/c1-6-9-15(18)14(10-12(4)16(19)21-7-2)11-13(5)17(20)22-8-3/h14H,4-11H2,1-3H3
InChIKeyOAHRQDVJSNZRNC-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.99
Rot. Bonds11

About diethyl 4-butanoyl-2,6-dimethylideneheptanedioate

diethyl 4-butanoyl-2,6-dimethylideneheptanedioate (PubChem CID 54762619) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is diethyl 4-butanoyl-2,6-dimethylideneheptanedioate.

Molecular Properties

Compound Namediethyl 4-butanoyl-2,6-dimethylideneheptanedioate
PubChem CID54762619
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namediethyl 4-butanoyl-2,6-dimethylideneheptanedioate
SMILESC=C(CC(CC(=C)C(=O)OCC)C(=O)CCC)C(=O)OCC
InChIInChI=1S/C17H26O5/c1-6-9-15(18)14(10-12(4)16(19)21-7-2)11-13(5)17(20)22-8-3/h14H,4-11H2,1-3H3
InChIKeyOAHRQDVJSNZRNC-UHFFFAOYSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one
CID 162933265
(5R)-3-methylidene-5-[(2R)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one
CID 162933267
methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate
CID 162941578
3-Methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one
CID 163103975
(4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one
CID 163103976
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Frequently Asked Questions

What is the IUPAC name of diethyl 4-butanoyl-2,6-dimethylideneheptanedioate?
The IUPAC name of diethyl 4-butanoyl-2,6-dimethylideneheptanedioate (CID 54762619) is diethyl 4-butanoyl-2,6-dimethylideneheptanedioate.
What is the SMILES notation for diethyl 4-butanoyl-2,6-dimethylideneheptanedioate?
The canonical SMILES for diethyl 4-butanoyl-2,6-dimethylideneheptanedioate is C=C(CC(CC(=C)C(=O)OCC)C(=O)CCC)C(=O)OCC.
What is the InChIKey of diethyl 4-butanoyl-2,6-dimethylideneheptanedioate?
The InChIKey is OAHRQDVJSNZRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-9-15(18)14(10-12(4)16(19)21-7-2)11-13(5)17(20)22-8-3/h14H,4-11H2,1-3H3.
What are the key properties of diethyl 4-butanoyl-2,6-dimethylideneheptanedioate?
diethyl 4-butanoyl-2,6-dimethylideneheptanedioate has a molecular weight of 310.39 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-butanoyl-2,6-dimethylideneheptanedioate is sourced from PubChem (CID 54762619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).