dimethyl 2-(4-oxobutyl)heptanedioate

C13H22O5 — CID 141336687

IUPACdimethyl 2-(4-oxobutyl)heptanedioate
SMILESCOC(=O)CCCCC(CCCC=O)C(=O)OC
InChIInChI=1S/C13H22O5/c1-17-12(15)9-4-3-7-11(13(16)18-2)8-5-6-10-14/h10-11H,3-9H2,1-2H3
InChIKeyATYSZEIDRKQLFY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.88
Rot. Bonds10

About dimethyl 2-(4-oxobutyl)heptanedioate

dimethyl 2-(4-oxobutyl)heptanedioate (PubChem CID 141336687) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is dimethyl 2-(4-oxobutyl)heptanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-oxobutyl)heptanedioate
PubChem CID141336687
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namedimethyl 2-(4-oxobutyl)heptanedioate
SMILESCOC(=O)CCCCC(CCCC=O)C(=O)OC
InChIInChI=1S/C13H22O5/c1-17-12(15)9-4-3-7-11(13(16)18-2)8-5-6-10-14/h10-11H,3-9H2,1-2H3
InChIKeyATYSZEIDRKQLFY-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
CID 54026694
methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate
CID 159888667
methyl 6-methyl-7-oxoheptanoate
CID 19897350

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-oxobutyl)heptanedioate?
The IUPAC name of dimethyl 2-(4-oxobutyl)heptanedioate (CID 141336687) is dimethyl 2-(4-oxobutyl)heptanedioate.
What is the SMILES notation for dimethyl 2-(4-oxobutyl)heptanedioate?
The canonical SMILES for dimethyl 2-(4-oxobutyl)heptanedioate is COC(=O)CCCCC(CCCC=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-oxobutyl)heptanedioate?
The InChIKey is ATYSZEIDRKQLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-17-12(15)9-4-3-7-11(13(16)18-2)8-5-6-10-14/h10-11H,3-9H2,1-2H3.
What are the key properties of dimethyl 2-(4-oxobutyl)heptanedioate?
dimethyl 2-(4-oxobutyl)heptanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-oxobutyl)heptanedioate is sourced from PubChem (CID 141336687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).