dibutyl 2-methylpropanedioate

C12H22O4 — CID 568241

IUPACdibutyl 2-methylpropanedioate
SMILESCCCCOC(=O)C(C)C(=O)OCCCC
InChIInChI=1S/C12H22O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyPYKIHPRFFNLVMF-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About dibutyl 2-methylpropanedioate

dibutyl 2-methylpropanedioate (PubChem CID 568241) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dibutyl 2-methylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-methylpropanedioate
PubChem CID568241
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedibutyl 2-methylpropanedioate
SMILESCCCCOC(=O)C(C)C(=O)OCCCC
InChIInChI=1S/C12H22O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyPYKIHPRFFNLVMF-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dibutyl 2-methylpropanedioate?
The IUPAC name of dibutyl 2-methylpropanedioate (CID 568241) is dibutyl 2-methylpropanedioate.
What is the SMILES notation for dibutyl 2-methylpropanedioate?
The canonical SMILES for dibutyl 2-methylpropanedioate is CCCCOC(=O)C(C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-methylpropanedioate?
The InChIKey is PYKIHPRFFNLVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of dibutyl 2-methylpropanedioate?
dibutyl 2-methylpropanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-methylpropanedioate is sourced from PubChem (CID 568241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).