dimethyl 2-heptanoylbutanedioate

C13H22O5 — CID 13049532

IUPACdimethyl 2-heptanoylbutanedioate
SMILESCCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O5/c1-4-5-6-7-8-11(14)10(13(16)18-3)9-12(15)17-2/h10H,4-9H2,1-3H3
InChIKeyLZWKSJUSGVSIMY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.88
Rot. Bonds9

About dimethyl 2-heptanoylbutanedioate

dimethyl 2-heptanoylbutanedioate (PubChem CID 13049532) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is dimethyl 2-heptanoylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-heptanoylbutanedioate
PubChem CID13049532
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namedimethyl 2-heptanoylbutanedioate
SMILESCCCCCCC(=O)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O5/c1-4-5-6-7-8-11(14)10(13(16)18-3)9-12(15)17-2/h10H,4-9H2,1-3H3
InChIKeyLZWKSJUSGVSIMY-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-heptanoylbutanedioate?
The IUPAC name of dimethyl 2-heptanoylbutanedioate (CID 13049532) is dimethyl 2-heptanoylbutanedioate.
What is the SMILES notation for dimethyl 2-heptanoylbutanedioate?
The canonical SMILES for dimethyl 2-heptanoylbutanedioate is CCCCCCC(=O)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-heptanoylbutanedioate?
The InChIKey is LZWKSJUSGVSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-5-6-7-8-11(14)10(13(16)18-3)9-12(15)17-2/h10H,4-9H2,1-3H3.
What are the key properties of dimethyl 2-heptanoylbutanedioate?
dimethyl 2-heptanoylbutanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-heptanoylbutanedioate is sourced from PubChem (CID 13049532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).