2-hexyldecyl hexadecanoate

C32H64O2 — CID 3017919

IUPAC2-hexyldecyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C32H64O2/c1-4-7-10-13-15-16-17-18-19-20-21-23-26-29-32(33)34-30-31(27-24-12-9-6-3)28-25-22-14-11-8-5-2/h31H,4-30H2,1-3H3
InChIKeyJVXJFNLEXLGQIO-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.35
Rot. Bonds28

About 2-hexyldecyl hexadecanoate

2-hexyldecyl hexadecanoate (PubChem CID 3017919) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 2-hexyldecyl hexadecanoate.

Molecular Properties

Compound Name2-hexyldecyl hexadecanoate
PubChem CID3017919
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name2-hexyldecyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C32H64O2/c1-4-7-10-13-15-16-17-18-19-20-21-23-26-29-32(33)34-30-31(27-24-12-9-6-3)28-25-22-14-11-8-5-2/h31H,4-30H2,1-3H3
InChIKeyJVXJFNLEXLGQIO-UHFFFAOYSA-N
XLogP11.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.35
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

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl hexadecanoate?
The IUPAC name of 2-hexyldecyl hexadecanoate (CID 3017919) is 2-hexyldecyl hexadecanoate.
What is the SMILES notation for 2-hexyldecyl hexadecanoate?
The canonical SMILES for 2-hexyldecyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl hexadecanoate?
The InChIKey is JVXJFNLEXLGQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-4-7-10-13-15-16-17-18-19-20-21-23-26-29-32(33)34-30-31(27-24-12-9-6-3)28-25-22-14-11-8-5-2/h31H,4-30H2,1-3H3.
What are the key properties of 2-hexyldecyl hexadecanoate?
2-hexyldecyl hexadecanoate has a molecular weight of 480.86 g/mol, XLogP of 11.35, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl hexadecanoate is sourced from PubChem (CID 3017919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).