32-methyltritriacontyl icos-11-enoate

C54H106O2 — CID 170564105

IUPAC32-methyltritriacontyl icos-11-enoate
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C54H106O2/c1-4-5-6-7-8-9-10-11-12-26-30-33-36-39-42-45-48-51-54(55)56-52-49-46-43-40-37-34-31-28-25-23-21-19-17-15-13-14-16-18-20-22-24-27-29-32-35-38-41-44-47-50-53(2)3/h11-12,53H,4-10,13-52H2,1-3H3
InChIKeyIHCCNAUKADKXFT-UHFFFAOYSA-N
MW787.44 g/mol
LogP19.71
Rot. Bonds49

About 32-methyltritriacontyl icos-11-enoate

32-methyltritriacontyl icos-11-enoate (PubChem CID 170564105) has the molecular formula C54H106O2 and a molecular weight of 787.44 g/mol. Its IUPAC name is 32-methyltritriacontyl icos-11-enoate.

Molecular Properties

Compound Name32-methyltritriacontyl icos-11-enoate
PubChem CID170564105
Molecular FormulaC54H106O2
Molecular Weight787.44 g/mol
Exact Mass786.82
IUPAC Name32-methyltritriacontyl icos-11-enoate
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C54H106O2/c1-4-5-6-7-8-9-10-11-12-26-30-33-36-39-42-45-48-51-54(55)56-52-49-46-43-40-37-34-31-28-25-23-21-19-17-15-13-14-16-18-20-22-24-27-29-32-35-38-41-44-47-50-53(2)3/h11-12,53H,4-10,13-52H2,1-3H3
InChIKeyIHCCNAUKADKXFT-UHFFFAOYSA-N
XLogP19.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.44
LogP ≤ 519.71
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'}

Analyze 32-methyltritriacontyl icos-11-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
10-methylundecyl octadec-9-enoate
CID 54249293
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
34-methylpentatriacontyl docos-13-enoate
CID 166098371
15-methylhexadecyl icos-13-enoate
CID 166098140
[(Z)-octadec-9-enyl] 6-methylheptanoate
CID 139815418
38-methylnonatriacontyl docos-13-enoate
CID 170564367

Frequently Asked Questions

What is the IUPAC name of 32-methyltritriacontyl icos-11-enoate?
The IUPAC name of 32-methyltritriacontyl icos-11-enoate (CID 170564105) is 32-methyltritriacontyl icos-11-enoate.
What is the SMILES notation for 32-methyltritriacontyl icos-11-enoate?
The canonical SMILES for 32-methyltritriacontyl icos-11-enoate is CCCCCCCCC=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 32-methyltritriacontyl icos-11-enoate?
The InChIKey is IHCCNAUKADKXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O2/c1-4-5-6-7-8-9-10-11-12-26-30-33-36-39-42-45-48-51-54(55)56-52-49-46-43-40-37-34-31-28-25-23-21-19-17-15-13-14-16-18-20-22-24-27-29-32-35-38-41-44-47-50-53(2)3/h11-12,53H,4-10,13-52H2,1-3H3.
What are the key properties of 32-methyltritriacontyl icos-11-enoate?
32-methyltritriacontyl icos-11-enoate has a molecular weight of 787.44 g/mol, XLogP of 19.71, 49 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 32-methyltritriacontyl icos-11-enoate is sourced from PubChem (CID 170564105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).