dimethyl 2-decanoylbutanedioate

C16H28O5 — CID 45382061

IUPACdimethyl 2-decanoylbutanedioate
SMILESCCCCCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H28O5/c1-4-5-6-7-8-9-10-11-14(17)13(16(19)21-3)12-15(18)20-2/h13H,4-12H2,1-3H3
InChIKeyQQEUDCPTASOXSV-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.05
Rot. Bonds12

About dimethyl 2-decanoylbutanedioate

dimethyl 2-decanoylbutanedioate (PubChem CID 45382061) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is dimethyl 2-decanoylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-decanoylbutanedioate
PubChem CID45382061
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Namedimethyl 2-decanoylbutanedioate
SMILESCCCCCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H28O5/c1-4-5-6-7-8-9-10-11-14(17)13(16(19)21-3)12-15(18)20-2/h13H,4-12H2,1-3H3
InChIKeyQQEUDCPTASOXSV-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 2-acetylnonanoate
CID 98975
Tridecyl Stearoyl Stearate
CID 87208535
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
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-decanoylbutanedioate?
The IUPAC name of dimethyl 2-decanoylbutanedioate (CID 45382061) is dimethyl 2-decanoylbutanedioate.
What is the SMILES notation for dimethyl 2-decanoylbutanedioate?
The canonical SMILES for dimethyl 2-decanoylbutanedioate is CCCCCCCCCC(=O)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-decanoylbutanedioate?
The InChIKey is QQEUDCPTASOXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-5-6-7-8-9-10-11-14(17)13(16(19)21-3)12-15(18)20-2/h13H,4-12H2,1-3H3.
What are the key properties of dimethyl 2-decanoylbutanedioate?
dimethyl 2-decanoylbutanedioate has a molecular weight of 300.40 g/mol, XLogP of 3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-decanoylbutanedioate is sourced from PubChem (CID 45382061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).