tetradecanoyl 2-hexyldecanoate

C30H58O3 — CID 175257900

IUPACtetradecanoyl 2-hexyldecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C30H58O3/c1-4-7-10-13-15-16-17-18-19-21-24-27-29(31)33-30(32)28(25-22-12-9-6-3)26-23-20-14-11-8-5-2/h28H,4-27H2,1-3H3
InChIKeyDAUFQQZSWSATJH-UHFFFAOYSA-N
MW466.79 g/mol
LogP10.09
Rot. Bonds25

About tetradecanoyl 2-hexyldecanoate

tetradecanoyl 2-hexyldecanoate (PubChem CID 175257900) has the molecular formula C30H58O3 and a molecular weight of 466.79 g/mol. Its IUPAC name is tetradecanoyl 2-hexyldecanoate.

Molecular Properties

Compound Nametetradecanoyl 2-hexyldecanoate
PubChem CID175257900
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Nametetradecanoyl 2-hexyldecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C30H58O3/c1-4-7-10-13-15-16-17-18-19-21-24-27-29(31)33-30(32)28(25-22-12-9-6-3)26-23-20-14-11-8-5-2/h28H,4-27H2,1-3H3
InChIKeyDAUFQQZSWSATJH-UHFFFAOYSA-N
XLogP10.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 510.09
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

heptanoyl 2-octyldodecanoate
CID 135235632
octadec-9-enoyl 2-octyl-18-oxooctadecanoate
CID 54445121
propanoyl 2-butylheptanoate
CID 146464284
dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
CID 174658605
octanoyl 2-octyldodecaneperoxoate
CID 140895237
2-propylnonanoyl 2-propylnonanoate
CID 54359138
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
octadecanoyl 18-octyltriacontanoate
CID 87077721
dibutyl 2-octyldecanedioate
CID 126512555
hexanoyl 2-iodoheptanoate
CID 174726046
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227

Frequently Asked Questions

What is the IUPAC name of tetradecanoyl 2-hexyldecanoate?
The IUPAC name of tetradecanoyl 2-hexyldecanoate (CID 175257900) is tetradecanoyl 2-hexyldecanoate.
What is the SMILES notation for tetradecanoyl 2-hexyldecanoate?
The canonical SMILES for tetradecanoyl 2-hexyldecanoate is CCCCCCCCCCCCCC(=O)OC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of tetradecanoyl 2-hexyldecanoate?
The InChIKey is DAUFQQZSWSATJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O3/c1-4-7-10-13-15-16-17-18-19-21-24-27-29(31)33-30(32)28(25-22-12-9-6-3)26-23-20-14-11-8-5-2/h28H,4-27H2,1-3H3.
What are the key properties of tetradecanoyl 2-hexyldecanoate?
tetradecanoyl 2-hexyldecanoate has a molecular weight of 466.79 g/mol, XLogP of 10.09, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecanoyl 2-hexyldecanoate is sourced from PubChem (CID 175257900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).