methyl 3-decyl-2,2-dimethyltridecanoate

C26H52O2 — CID 175420774

IUPACmethyl 3-decyl-2,2-dimethyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)OC
InChIInChI=1S/C26H52O2/c1-6-8-10-12-14-16-18-20-22-24(26(3,4)25(27)28-5)23-21-19-17-15-13-11-9-7-2/h24H,6-23H2,1-5H3
InChIKeyPAEOYKWDAOZQCK-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.86
Rot. Bonds20

About methyl 3-decyl-2,2-dimethyltridecanoate

methyl 3-decyl-2,2-dimethyltridecanoate (PubChem CID 175420774) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is methyl 3-decyl-2,2-dimethyltridecanoate.

Molecular Properties

Compound Namemethyl 3-decyl-2,2-dimethyltridecanoate
PubChem CID175420774
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Namemethyl 3-decyl-2,2-dimethyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)OC
InChIInChI=1S/C26H52O2/c1-6-8-10-12-14-16-18-20-22-24(26(3,4)25(27)28-5)23-21-19-17-15-13-11-9-7-2/h24H,6-23H2,1-5H3
InChIKeyPAEOYKWDAOZQCK-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2,3-trimethylhexadecanoate
CID 87793421
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl 2,2,3,3,4-pentamethylundecanoate
CID 129069590
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
CID 11405648
methyl 2-undecyltridecanoate
CID 176610383
methyl 3-anilino-2,2-dimethyloctanoate
CID 11357898

Frequently Asked Questions

What is the IUPAC name of methyl 3-decyl-2,2-dimethyltridecanoate?
The IUPAC name of methyl 3-decyl-2,2-dimethyltridecanoate (CID 175420774) is methyl 3-decyl-2,2-dimethyltridecanoate.
What is the SMILES notation for methyl 3-decyl-2,2-dimethyltridecanoate?
The canonical SMILES for methyl 3-decyl-2,2-dimethyltridecanoate is CCCCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-decyl-2,2-dimethyltridecanoate?
The InChIKey is PAEOYKWDAOZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-6-8-10-12-14-16-18-20-22-24(26(3,4)25(27)28-5)23-21-19-17-15-13-11-9-7-2/h24H,6-23H2,1-5H3.
What are the key properties of methyl 3-decyl-2,2-dimethyltridecanoate?
methyl 3-decyl-2,2-dimethyltridecanoate has a molecular weight of 396.70 g/mol, XLogP of 8.86, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-decyl-2,2-dimethyltridecanoate is sourced from PubChem (CID 175420774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).