decyl 3-(2-methylbutan-2-yl)dodecanoate

C27H54O2 — CID 169107537

IUPACdecyl 3-(2-methylbutan-2-yl)dodecanoate
SMILESCCCCCCCCCCOC(=O)CC(CCCCCCCCC)C(C)(C)CC
InChIInChI=1S/C27H54O2/c1-6-9-11-13-15-17-19-21-23-29-26(28)24-25(27(4,5)8-3)22-20-18-16-14-12-10-7-2/h25H,6-24H2,1-5H3
InChIKeyVESPFICXIWZPMC-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.25
Rot. Bonds21

About decyl 3-(2-methylbutan-2-yl)dodecanoate

decyl 3-(2-methylbutan-2-yl)dodecanoate (PubChem CID 169107537) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is decyl 3-(2-methylbutan-2-yl)dodecanoate.

Molecular Properties

Compound Namedecyl 3-(2-methylbutan-2-yl)dodecanoate
PubChem CID169107537
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namedecyl 3-(2-methylbutan-2-yl)dodecanoate
SMILESCCCCCCCCCCOC(=O)CC(CCCCCCCCC)C(C)(C)CC
InChIInChI=1S/C27H54O2/c1-6-9-11-13-15-17-19-21-23-29-26(28)24-25(27(4,5)8-3)22-20-18-16-14-12-10-7-2/h25H,6-24H2,1-5H3
InChIKeyVESPFICXIWZPMC-UHFFFAOYSA-N
XLogP9.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.25
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

didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
azane;octyl 3-octylundecanoate
CID 175071049
nonyl 3-butyloctadecanoate
CID 175017137
octadecyl 3-hydroxydocosanoate
CID 139650749
decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720
butyl 3-aminooctanoate
CID 87883876
butyl 3-dodecylheptadecanoate
CID 23148765
octyl 3,3,4-trimethylpentanoate
CID 174270900
decyl 2-hexylpentadecanoate
CID 175318740
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of decyl 3-(2-methylbutan-2-yl)dodecanoate?
The IUPAC name of decyl 3-(2-methylbutan-2-yl)dodecanoate (CID 169107537) is decyl 3-(2-methylbutan-2-yl)dodecanoate.
What is the SMILES notation for decyl 3-(2-methylbutan-2-yl)dodecanoate?
The canonical SMILES for decyl 3-(2-methylbutan-2-yl)dodecanoate is CCCCCCCCCCOC(=O)CC(CCCCCCCCC)C(C)(C)CC.
What is the InChIKey of decyl 3-(2-methylbutan-2-yl)dodecanoate?
The InChIKey is VESPFICXIWZPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-6-9-11-13-15-17-19-21-23-29-26(28)24-25(27(4,5)8-3)22-20-18-16-14-12-10-7-2/h25H,6-24H2,1-5H3.
What are the key properties of decyl 3-(2-methylbutan-2-yl)dodecanoate?
decyl 3-(2-methylbutan-2-yl)dodecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.25, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(2-methylbutan-2-yl)dodecanoate is sourced from PubChem (CID 169107537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).