16-methyloctadecyl tetracos-15-enoate

C43H84O2 — CID 166098386

IUPAC16-methyloctadecyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C43H84O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-31-34-37-40-43(44)45-41-38-35-32-29-26-23-20-21-24-27-30-33-36-39-42(3)5-2/h12-13,42H,4-11,14-41H2,1-3H3
InChIKeyQDOICAAMLBGSOR-UHFFFAOYSA-N
MW633.14 g/mol
LogP15.42
Rot. Bonds38

About 16-methyloctadecyl tetracos-15-enoate

16-methyloctadecyl tetracos-15-enoate (PubChem CID 166098386) has the molecular formula C43H84O2 and a molecular weight of 633.14 g/mol. Its IUPAC name is 16-methyloctadecyl tetracos-15-enoate.

Molecular Properties

Compound Name16-methyloctadecyl tetracos-15-enoate
PubChem CID166098386
Molecular FormulaC43H84O2
Molecular Weight633.14 g/mol
Exact Mass632.65
IUPAC Name16-methyloctadecyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C43H84O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-31-34-37-40-43(44)45-41-38-35-32-29-26-23-20-21-24-27-30-33-36-39-42(3)5-2/h12-13,42H,4-11,14-41H2,1-3H3
InChIKeyQDOICAAMLBGSOR-UHFFFAOYSA-N
XLogP15.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.14
LogP ≤ 515.42
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
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
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 16-methyloctadecyl tetracos-15-enoate?
The IUPAC name of 16-methyloctadecyl tetracos-15-enoate (CID 166098386) is 16-methyloctadecyl tetracos-15-enoate.
What is the SMILES notation for 16-methyloctadecyl tetracos-15-enoate?
The canonical SMILES for 16-methyloctadecyl tetracos-15-enoate is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 16-methyloctadecyl tetracos-15-enoate?
The InChIKey is QDOICAAMLBGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-31-34-37-40-43(44)45-41-38-35-32-29-26-23-20-21-24-27-30-33-36-39-42(3)5-2/h12-13,42H,4-11,14-41H2,1-3H3.
What are the key properties of 16-methyloctadecyl tetracos-15-enoate?
16-methyloctadecyl tetracos-15-enoate has a molecular weight of 633.14 g/mol, XLogP of 15.42, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyloctadecyl tetracos-15-enoate is sourced from PubChem (CID 166098386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).