[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate

C38H74O2 — CID 76959706

IUPAC[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H74O2/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/h20-21,37H,4-19,22-36H2,1-3H3/b21-20-/t37-/m0/s1
InChIKeyGECRRQVLQHRVNH-CNBVPXIXSA-N
MW563.01 g/mol
LogP13.46
Rot. Bonds33

About [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate

[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate (PubChem CID 76959706) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
PubChem CID76959706
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Name[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H74O2/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/h20-21,37H,4-19,22-36H2,1-3H3/b21-20-/t37-/m0/s1
InChIKeyGECRRQVLQHRVNH-CNBVPXIXSA-N
XLogP13.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553559
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate (CID 76959706) is [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate?
The InChIKey is GECRRQVLQHRVNH-CNBVPXIXSA-N. The full InChI is InChI=1S/C38H74O2/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/h20-21,37H,4-19,22-36H2,1-3H3/b21-20-/t37-/m0/s1.
What are the key properties of [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate?
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate has a molecular weight of 563.01 g/mol, XLogP of 13.46, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octyldodecyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 76959706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).