13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate

C25H48O4 — CID 160888963

IUPAC13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C25H48O4/c1-7-24(3,4)22(26)28-20-18-16-14-12-10-9-11-13-15-17-19-21-29-23(27)25(5,6)8-2/h7-21H2,1-6H3
InChIKeyAJXQAMXQIWLHPT-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.24
Rot. Bonds18

About 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate (PubChem CID 160888963) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
PubChem CID160888963
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C25H48O4/c1-7-24(3,4)22(26)28-20-18-16-14-12-10-9-11-13-15-17-19-21-29-23(27)25(5,6)8-2/h7-21H2,1-6H3
InChIKeyAJXQAMXQIWLHPT-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate 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

tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
3-formyloxypropyl 2,2-dimethylbutanoate
CID 88578941

Frequently Asked Questions

What is the IUPAC name of 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate?
The IUPAC name of 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate (CID 160888963) is 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate.
What is the SMILES notation for 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate?
The canonical SMILES for 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCCCCCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate?
The InChIKey is AJXQAMXQIWLHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-7-24(3,4)22(26)28-20-18-16-14-12-10-9-11-13-15-17-19-21-29-23(27)25(5,6)8-2/h7-21H2,1-6H3.
What are the key properties of 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate?
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate has a molecular weight of 412.66 g/mol, XLogP of 7.24, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160888963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).