octadecan-2-yl 2-methylnonadecanoate

C38H76O2 — CID 58960721

IUPACoctadecan-2-yl 2-methylnonadecanoate
SMILESCCCCCCCCCCCCCCCCCC(C)C(=O)OC(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36(3)38(39)40-37(4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h36-37H,5-35H2,1-4H3
InChIKeyGJUCDMYTGSJGLX-UHFFFAOYSA-N
MW565.02 g/mol
LogP13.69
Rot. Bonds33

About octadecan-2-yl 2-methylnonadecanoate

octadecan-2-yl 2-methylnonadecanoate (PubChem CID 58960721) has the molecular formula C38H76O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is octadecan-2-yl 2-methylnonadecanoate.

Molecular Properties

Compound Nameoctadecan-2-yl 2-methylnonadecanoate
PubChem CID58960721
Molecular FormulaC38H76O2
Molecular Weight565.02 g/mol
Exact Mass564.58
IUPAC Nameoctadecan-2-yl 2-methylnonadecanoate
SMILESCCCCCCCCCCCCCCCCCC(C)C(=O)OC(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36(3)38(39)40-37(4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h36-37H,5-35H2,1-4H3
InChIKeyGJUCDMYTGSJGLX-UHFFFAOYSA-N
XLogP13.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
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

decan-2-yl 2-hydroxypropanoate
CID 118918104
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
methyl (2R)-2-methyltetradecanoate
CID 163045577
pentacosan-2-yl acetate
CID 173416941
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
heptadecan-2-yl hydrogen carbonate
CID 87300493
octan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65217585
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112

Frequently Asked Questions

What is the IUPAC name of octadecan-2-yl 2-methylnonadecanoate?
The IUPAC name of octadecan-2-yl 2-methylnonadecanoate (CID 58960721) is octadecan-2-yl 2-methylnonadecanoate.
What is the SMILES notation for octadecan-2-yl 2-methylnonadecanoate?
The canonical SMILES for octadecan-2-yl 2-methylnonadecanoate is CCCCCCCCCCCCCCCCCC(C)C(=O)OC(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of octadecan-2-yl 2-methylnonadecanoate?
The InChIKey is GJUCDMYTGSJGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36(3)38(39)40-37(4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h36-37H,5-35H2,1-4H3.
What are the key properties of octadecan-2-yl 2-methylnonadecanoate?
octadecan-2-yl 2-methylnonadecanoate has a molecular weight of 565.02 g/mol, XLogP of 13.69, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-2-yl 2-methylnonadecanoate is sourced from PubChem (CID 58960721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).