7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate

C27H52O4 — CID 91718393

IUPAC7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC
InChIInChI=1S/C27H52O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-30-26(28)21-18-17-19-22-27(29)31-24-25(3)5-2/h25H,4-24H2,1-3H3
InChIKeyIHPANCAOLPHZDK-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.16
Rot. Bonds23

About 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate

7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate (PubChem CID 91718393) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate.

Molecular Properties

Compound Name7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
PubChem CID91718393
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC
InChIInChI=1S/C27H52O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-30-26(28)21-18-17-19-22-27(29)31-24-25(3)5-2/h25H,4-24H2,1-3H3
InChIKeyIHPANCAOLPHZDK-UHFFFAOYSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate 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

10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
CID 91691613
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751

Frequently Asked Questions

What is the IUPAC name of 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate?
The IUPAC name of 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate (CID 91718393) is 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate.
What is the SMILES notation for 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate?
The canonical SMILES for 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate is CCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC.
What is the InChIKey of 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate?
The InChIKey is IHPANCAOLPHZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-30-26(28)21-18-17-19-22-27(29)31-24-25(3)5-2/h25H,4-24H2,1-3H3.
What are the key properties of 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate?
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.16, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate is sourced from PubChem (CID 91718393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).