1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate

C14H26O4 — CID 91699198

IUPAC1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-6-7-9-17-12(15)14(4,5)13(16)18-10-8-11(2)3/h11H,6-10H2,1-5H3
InChIKeyTUIPCPQJJFENAJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds8

About 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate

1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate (PubChem CID 91699198) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
PubChem CID91699198
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-6-7-9-17-12(15)14(4,5)13(16)18-10-8-11(2)3/h11H,6-10H2,1-5H3
InChIKeyTUIPCPQJJFENAJ-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
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'}

Analyze 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate (CID 91699198) is 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate is CCCCOC(=O)C(C)(C)C(=O)OCCC(C)C.
What is the InChIKey of 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate?
The InChIKey is TUIPCPQJJFENAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-7-9-17-12(15)14(4,5)13(16)18-10-8-11(2)3/h11H,6-10H2,1-5H3.
What are the key properties of 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate?
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91699198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).