dimethyl 2-(2-ethylhexanoyl)butanedioate

C14H24O5 — CID 45382058

IUPACdimethyl 2-(2-ethylhexanoyl)butanedioate
SMILESCCCCC(CC)C(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O5/c1-5-7-8-10(6-2)13(16)11(14(17)19-4)9-12(15)18-3/h10-11H,5-9H2,1-4H3
InChIKeyLYDYHCPKSUQCAH-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.12
Rot. Bonds9

About dimethyl 2-(2-ethylhexanoyl)butanedioate

dimethyl 2-(2-ethylhexanoyl)butanedioate (PubChem CID 45382058) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is dimethyl 2-(2-ethylhexanoyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-ethylhexanoyl)butanedioate
PubChem CID45382058
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namedimethyl 2-(2-ethylhexanoyl)butanedioate
SMILESCCCCC(CC)C(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O5/c1-5-7-8-10(6-2)13(16)11(14(17)19-4)9-12(15)18-3/h10-11H,5-9H2,1-4H3
InChIKeyLYDYHCPKSUQCAH-UHFFFAOYSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
CID 94866
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Ethyl 2-acetylnonanoate
CID 98975
Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
Ethyl 2-acetyldecanoate
CID 91163
Methyl 2-acetyloctanoate
CID 3390996
Methyl 2-acetylheptanoate
CID 10511765
Methyl 2-oxocyclooctane-1-carboxylate
CID 227411
Methyl 2-cyclohexyl-3-oxobutanoate
CID 2757994
Methyl 2-methyl-3-oxoheptanoate
CID 79413318

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-ethylhexanoyl)butanedioate?
The IUPAC name of dimethyl 2-(2-ethylhexanoyl)butanedioate (CID 45382058) is dimethyl 2-(2-ethylhexanoyl)butanedioate.
What is the SMILES notation for dimethyl 2-(2-ethylhexanoyl)butanedioate?
The canonical SMILES for dimethyl 2-(2-ethylhexanoyl)butanedioate is CCCCC(CC)C(=O)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-ethylhexanoyl)butanedioate?
The InChIKey is LYDYHCPKSUQCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-7-8-10(6-2)13(16)11(14(17)19-4)9-12(15)18-3/h10-11H,5-9H2,1-4H3.
What are the key properties of dimethyl 2-(2-ethylhexanoyl)butanedioate?
dimethyl 2-(2-ethylhexanoyl)butanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethylhexanoyl)butanedioate is sourced from PubChem (CID 45382058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).