18-methylnonadecyl 2-acetyloxyoctadecanoate

C40H78O4 — CID 12071371

IUPAC18-methylnonadecyl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O4/c1-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-39(44-38(4)41)40(42)43-36-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-34-37(2)3/h37,39H,5-36H2,1-4H3
InChIKeyHXJNITNAFVLUGR-UHFFFAOYSA-N
MW623.06 g/mol
LogP13.23
Rot. Bonds35

About 18-methylnonadecyl 2-acetyloxyoctadecanoate

18-methylnonadecyl 2-acetyloxyoctadecanoate (PubChem CID 12071371) has the molecular formula C40H78O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 18-methylnonadecyl 2-acetyloxyoctadecanoate.

Molecular Properties

Compound Name18-methylnonadecyl 2-acetyloxyoctadecanoate
PubChem CID12071371
Molecular FormulaC40H78O4
Molecular Weight623.06 g/mol
Exact Mass622.59
IUPAC Name18-methylnonadecyl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O4/c1-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-39(44-38(4)41)40(42)43-36-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-34-37(2)3/h37,39H,5-36H2,1-4H3
InChIKeyHXJNITNAFVLUGR-UHFFFAOYSA-N
XLogP13.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-methylnonadecyl 2-acetyloxyoctadecanoate?
The IUPAC name of 18-methylnonadecyl 2-acetyloxyoctadecanoate (CID 12071371) is 18-methylnonadecyl 2-acetyloxyoctadecanoate.
What is the SMILES notation for 18-methylnonadecyl 2-acetyloxyoctadecanoate?
The canonical SMILES for 18-methylnonadecyl 2-acetyloxyoctadecanoate is CCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 18-methylnonadecyl 2-acetyloxyoctadecanoate?
The InChIKey is HXJNITNAFVLUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4/c1-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-39(44-38(4)41)40(42)43-36-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-34-37(2)3/h37,39H,5-36H2,1-4H3.
What are the key properties of 18-methylnonadecyl 2-acetyloxyoctadecanoate?
18-methylnonadecyl 2-acetyloxyoctadecanoate has a molecular weight of 623.06 g/mol, XLogP of 13.23, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylnonadecyl 2-acetyloxyoctadecanoate is sourced from PubChem (CID 12071371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).