17-methylnonadecyl docos-13-enoate

C42H82O2 — CID 166097923

IUPAC17-methylnonadecyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C42H82O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-36-39-42(43)44-40-37-34-31-28-25-22-19-18-20-23-26-29-32-35-38-41(3)5-2/h12-13,41H,4-11,14-40H2,1-3H3
InChIKeyIGNNKWRYOYUKBE-UHFFFAOYSA-N
MW619.12 g/mol
LogP15.03
Rot. Bonds37

About 17-methylnonadecyl docos-13-enoate

17-methylnonadecyl docos-13-enoate (PubChem CID 166097923) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 17-methylnonadecyl docos-13-enoate.

Molecular Properties

Compound Name17-methylnonadecyl docos-13-enoate
PubChem CID166097923
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Name17-methylnonadecyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C42H82O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-36-39-42(43)44-40-37-34-31-28-25-22-19-18-20-23-26-29-32-35-38-41(3)5-2/h12-13,41H,4-11,14-40H2,1-3H3
InChIKeyIGNNKWRYOYUKBE-UHFFFAOYSA-N
XLogP15.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 515.03
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

14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380

Frequently Asked Questions

What is the IUPAC name of 17-methylnonadecyl docos-13-enoate?
The IUPAC name of 17-methylnonadecyl docos-13-enoate (CID 166097923) is 17-methylnonadecyl docos-13-enoate.
What is the SMILES notation for 17-methylnonadecyl docos-13-enoate?
The canonical SMILES for 17-methylnonadecyl docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 17-methylnonadecyl docos-13-enoate?
The InChIKey is IGNNKWRYOYUKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-36-39-42(43)44-40-37-34-31-28-25-22-19-18-20-23-26-29-32-35-38-41(3)5-2/h12-13,41H,4-11,14-40H2,1-3H3.
What are the key properties of 17-methylnonadecyl docos-13-enoate?
17-methylnonadecyl docos-13-enoate has a molecular weight of 619.12 g/mol, XLogP of 15.03, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methylnonadecyl docos-13-enoate is sourced from PubChem (CID 166097923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).