9,9-dimethyldecanoyl 9,9-dimethyldecanoate

C24H46O3 — CID 141055153

IUPAC9,9-dimethyldecanoyl 9,9-dimethyldecanoate
SMILESCC(C)(C)CCCCCCCC(=O)OC(=O)CCCCCCCC(C)(C)C
InChIInChI=1S/C24H46O3/c1-23(2,3)19-15-11-7-9-13-17-21(25)27-22(26)18-14-10-8-12-16-20-24(4,5)6/h7-20H2,1-6H3
InChIKeyOCBZNXXEGVVBHJ-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.61
Rot. Bonds14

About 9,9-dimethyldecanoyl 9,9-dimethyldecanoate

9,9-dimethyldecanoyl 9,9-dimethyldecanoate (PubChem CID 141055153) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 9,9-dimethyldecanoyl 9,9-dimethyldecanoate.

Molecular Properties

Compound Name9,9-dimethyldecanoyl 9,9-dimethyldecanoate
PubChem CID141055153
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name9,9-dimethyldecanoyl 9,9-dimethyldecanoate
SMILESCC(C)(C)CCCCCCCC(=O)OC(=O)CCCCCCCC(C)(C)C
InChIInChI=1S/C24H46O3/c1-23(2,3)19-15-11-7-9-13-17-21(25)27-22(26)18-14-10-8-12-16-20-24(4,5)6/h7-20H2,1-6H3
InChIKeyOCBZNXXEGVVBHJ-UHFFFAOYSA-N
XLogP7.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
methyl 6,6-dimethylheptanoate
CID 20777196
bromo 6,6-dimethylheptanoate
CID 174457902
[9,9-dimethyldecanoyloxy(dimethyl)stannyl] 9,9-dimethyldecanoate
CID 140559199
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
ethenyl 25,25-dimethylhexacosanoate
CID 141448423
phosphono 7,7-dimethyloctanoate
CID 87552057
ethenyl 22,22-dimethyltricosanoate
CID 141448419
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyldecanoyl 9,9-dimethyldecanoate?
The IUPAC name of 9,9-dimethyldecanoyl 9,9-dimethyldecanoate (CID 141055153) is 9,9-dimethyldecanoyl 9,9-dimethyldecanoate.
What is the SMILES notation for 9,9-dimethyldecanoyl 9,9-dimethyldecanoate?
The canonical SMILES for 9,9-dimethyldecanoyl 9,9-dimethyldecanoate is CC(C)(C)CCCCCCCC(=O)OC(=O)CCCCCCCC(C)(C)C.
What is the InChIKey of 9,9-dimethyldecanoyl 9,9-dimethyldecanoate?
The InChIKey is OCBZNXXEGVVBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-23(2,3)19-15-11-7-9-13-17-21(25)27-22(26)18-14-10-8-12-16-20-24(4,5)6/h7-20H2,1-6H3.
What are the key properties of 9,9-dimethyldecanoyl 9,9-dimethyldecanoate?
9,9-dimethyldecanoyl 9,9-dimethyldecanoate has a molecular weight of 382.63 g/mol, XLogP of 7.61, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyldecanoyl 9,9-dimethyldecanoate is sourced from PubChem (CID 141055153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).