[(2S)-2-octyldodecyl] octadecanoate

C38H76O2 — CID 73415853

IUPAC[(2S)-2-octyldodecyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-29-32-35-38(39)40-36-37(33-30-27-15-12-9-6-3)34-31-28-25-17-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1
InChIKeyHXVCOQUDJKMJQY-QNGWXLTQSA-N
MW565.02 g/mol
LogP13.69
Rot. Bonds34

About [(2S)-2-octyldodecyl] octadecanoate

[(2S)-2-octyldodecyl] octadecanoate (PubChem CID 73415853) has the molecular formula C38H76O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is [(2S)-2-octyldodecyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-2-octyldodecyl] octadecanoate
PubChem CID73415853
Molecular FormulaC38H76O2
Molecular Weight565.02 g/mol
Exact Mass564.58
IUPAC Name[(2S)-2-octyldodecyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-29-32-35-38(39)40-36-37(33-30-27-15-12-9-6-3)34-31-28-25-17-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1
InChIKeyHXVCOQUDJKMJQY-QNGWXLTQSA-N
XLogP13.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 513.69
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
2-hexyldecyl hexadecanoate
CID 3017919
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-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-octyldodecyl] octadecanoate?
The IUPAC name of [(2S)-2-octyldodecyl] octadecanoate (CID 73415853) is [(2S)-2-octyldodecyl] octadecanoate.
What is the SMILES notation for [(2S)-2-octyldodecyl] octadecanoate?
The canonical SMILES for [(2S)-2-octyldodecyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of [(2S)-2-octyldodecyl] octadecanoate?
The InChIKey is HXVCOQUDJKMJQY-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H76O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-29-32-35-38(39)40-36-37(33-30-27-15-12-9-6-3)34-31-28-25-17-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1.
What are the key properties of [(2S)-2-octyldodecyl] octadecanoate?
[(2S)-2-octyldodecyl] octadecanoate has a molecular weight of 565.02 g/mol, XLogP of 13.69, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octyldodecyl] octadecanoate is sourced from PubChem (CID 73415853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).