32-methyltritriacontyl (Z)-octadec-9-enoate

C52H102O2 — CID 170564115

IUPAC32-methyltritriacontyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H102O2/c1-4-5-6-7-8-9-10-11-27-31-34-37-40-43-46-49-52(53)54-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51(2)3/h11,27,51H,4-10,12-26,28-50H2,1-3H3/b27-11-
InChIKeyQBKRYPQOAOGVBA-BCHBDCPOSA-N
MW759.39 g/mol
LogP18.93
Rot. Bonds47

About 32-methyltritriacontyl (Z)-octadec-9-enoate

32-methyltritriacontyl (Z)-octadec-9-enoate (PubChem CID 170564115) has the molecular formula C52H102O2 and a molecular weight of 759.39 g/mol. Its IUPAC name is 32-methyltritriacontyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name32-methyltritriacontyl (Z)-octadec-9-enoate
PubChem CID170564115
Molecular FormulaC52H102O2
Molecular Weight759.39 g/mol
Exact Mass758.79
IUPAC Name32-methyltritriacontyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H102O2/c1-4-5-6-7-8-9-10-11-27-31-34-37-40-43-46-49-52(53)54-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51(2)3/h11,27,51H,4-10,12-26,28-50H2,1-3H3/b27-11-
InChIKeyQBKRYPQOAOGVBA-BCHBDCPOSA-N
XLogP18.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.39
LogP ≤ 518.93
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

38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
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
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 (Z)-octadec-9-enoate?
The IUPAC name of 32-methyltritriacontyl (Z)-octadec-9-enoate (CID 170564115) is 32-methyltritriacontyl (Z)-octadec-9-enoate.
What is the SMILES notation for 32-methyltritriacontyl (Z)-octadec-9-enoate?
The canonical SMILES for 32-methyltritriacontyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 32-methyltritriacontyl (Z)-octadec-9-enoate?
The InChIKey is QBKRYPQOAOGVBA-BCHBDCPOSA-N. The full InChI is InChI=1S/C52H102O2/c1-4-5-6-7-8-9-10-11-27-31-34-37-40-43-46-49-52(53)54-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51(2)3/h11,27,51H,4-10,12-26,28-50H2,1-3H3/b27-11-.
What are the key properties of 32-methyltritriacontyl (Z)-octadec-9-enoate?
32-methyltritriacontyl (Z)-octadec-9-enoate has a molecular weight of 759.39 g/mol, XLogP of 18.93, 47 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 32-methyltritriacontyl (Z)-octadec-9-enoate is sourced from PubChem (CID 170564115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).