(3-decanoyloxy-2-methylpropyl) dodecanoate

C26H50O4 — CID 178043499

IUPAC(3-decanoyloxy-2-methylpropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCCC
InChIInChI=1S/C26H50O4/c1-4-6-8-10-12-13-15-17-19-21-26(28)30-23-24(3)22-29-25(27)20-18-16-14-11-9-7-5-2/h24H,4-23H2,1-3H3
InChIKeyYCUHPYMKZQKOPK-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.77
Rot. Bonds22

About (3-decanoyloxy-2-methylpropyl) dodecanoate

(3-decanoyloxy-2-methylpropyl) dodecanoate (PubChem CID 178043499) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is (3-decanoyloxy-2-methylpropyl) dodecanoate.

Molecular Properties

Compound Name(3-decanoyloxy-2-methylpropyl) dodecanoate
PubChem CID178043499
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name(3-decanoyloxy-2-methylpropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCCC
InChIInChI=1S/C26H50O4/c1-4-6-8-10-12-13-15-17-19-21-26(28)30-23-24(3)22-29-25(27)20-18-16-14-11-9-7-5-2/h24H,4-23H2,1-3H3
InChIKeyYCUHPYMKZQKOPK-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-decanoyloxy-2-methylpropyl) dodecanoate 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

2-methylundecyl undecanoate
CID 71429255
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-hydroxypropyl tricosanoate
CID 102118698
bis(2-methylpentyl) heptanedioate
CID 91718408
bis(2-methylnonyl) butanedioate
CID 87342717
2,4-dimethylheptyl dodecanoate
CID 177339662
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
(2-methyl-3-nitrosopropyl) tetradecanoate
CID 143412481
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454

Frequently Asked Questions

What is the IUPAC name of (3-decanoyloxy-2-methylpropyl) dodecanoate?
The IUPAC name of (3-decanoyloxy-2-methylpropyl) dodecanoate (CID 178043499) is (3-decanoyloxy-2-methylpropyl) dodecanoate.
What is the SMILES notation for (3-decanoyloxy-2-methylpropyl) dodecanoate?
The canonical SMILES for (3-decanoyloxy-2-methylpropyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(C)COC(=O)CCCCCCCCC.
What is the InChIKey of (3-decanoyloxy-2-methylpropyl) dodecanoate?
The InChIKey is YCUHPYMKZQKOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-6-8-10-12-13-15-17-19-21-26(28)30-23-24(3)22-29-25(27)20-18-16-14-11-9-7-5-2/h24H,4-23H2,1-3H3.
What are the key properties of (3-decanoyloxy-2-methylpropyl) dodecanoate?
(3-decanoyloxy-2-methylpropyl) dodecanoate has a molecular weight of 426.68 g/mol, XLogP of 7.77, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decanoyloxy-2-methylpropyl) dodecanoate is sourced from PubChem (CID 178043499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).