dimethyl 2-hexanoylbutanedioate

C12H20O5 — CID 45382050

IUPACdimethyl 2-hexanoylbutanedioate
SMILESCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-5-6-7-10(13)9(12(15)17-3)8-11(14)16-2/h9H,4-8H2,1-3H3
InChIKeyVCBSFRNIJPACPX-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.49
Rot. Bonds8

About dimethyl 2-hexanoylbutanedioate

dimethyl 2-hexanoylbutanedioate (PubChem CID 45382050) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl 2-hexanoylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hexanoylbutanedioate
PubChem CID45382050
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl 2-hexanoylbutanedioate
SMILESCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-5-6-7-10(13)9(12(15)17-3)8-11(14)16-2/h9H,4-8H2,1-3H3
InChIKeyVCBSFRNIJPACPX-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.49
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
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
CID 94866
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Methyl 2-oxocycloheptane-1-carboxylate
CID 288225
Ethyl 2-oxocyclooctane-1-carboxylate
CID 227421
Ethyl 2-oxocycloheptane-1-carboxylate
CID 279795
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Ethyl 2-acetylnonanoate
CID 98975
Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester
CID 166347
1-(2-Methoxyethyl)-2-oxocyclohexanecarboxylic acid, ethyl ester
CID 317559
Ethyl 2-acetyldecanoate
CID 91163

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hexanoylbutanedioate?
The IUPAC name of dimethyl 2-hexanoylbutanedioate (CID 45382050) is dimethyl 2-hexanoylbutanedioate.
What is the SMILES notation for dimethyl 2-hexanoylbutanedioate?
The canonical SMILES for dimethyl 2-hexanoylbutanedioate is CCCCCC(=O)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hexanoylbutanedioate?
The InChIKey is VCBSFRNIJPACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-6-7-10(13)9(12(15)17-3)8-11(14)16-2/h9H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-hexanoylbutanedioate?
dimethyl 2-hexanoylbutanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hexanoylbutanedioate is sourced from PubChem (CID 45382050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).