27-methyloctacosyl (Z)-octadec-9-enoate

C47H92O2 — CID 166098380

IUPAC27-methyloctacosyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H92O2/c1-4-5-6-7-8-9-10-11-22-26-29-32-35-38-41-44-47(48)49-45-42-39-36-33-30-27-24-21-19-17-15-13-12-14-16-18-20-23-25-28-31-34-37-40-43-46(2)3/h11,22,46H,4-10,12-21,23-45H2,1-3H3/b22-11-
InChIKeyQHEAIJQFPYCWFM-JJFYIABZSA-N
MW689.25 g/mol
LogP16.98
Rot. Bonds42

About 27-methyloctacosyl (Z)-octadec-9-enoate

27-methyloctacosyl (Z)-octadec-9-enoate (PubChem CID 166098380) has the molecular formula C47H92O2 and a molecular weight of 689.25 g/mol. Its IUPAC name is 27-methyloctacosyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name27-methyloctacosyl (Z)-octadec-9-enoate
PubChem CID166098380
Molecular FormulaC47H92O2
Molecular Weight689.25 g/mol
Exact Mass688.71
IUPAC Name27-methyloctacosyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H92O2/c1-4-5-6-7-8-9-10-11-22-26-29-32-35-38-41-44-47(48)49-45-42-39-36-33-30-27-24-21-19-17-15-13-12-14-16-18-20-23-25-28-31-34-37-40-43-46(2)3/h11,22,46H,4-10,12-21,23-45H2,1-3H3/b22-11-
InChIKeyQHEAIJQFPYCWFM-JJFYIABZSA-N
XLogP16.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 516.98
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
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 27-methyloctacosyl (Z)-octadec-9-enoate?
The IUPAC name of 27-methyloctacosyl (Z)-octadec-9-enoate (CID 166098380) is 27-methyloctacosyl (Z)-octadec-9-enoate.
What is the SMILES notation for 27-methyloctacosyl (Z)-octadec-9-enoate?
The canonical SMILES for 27-methyloctacosyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 27-methyloctacosyl (Z)-octadec-9-enoate?
The InChIKey is QHEAIJQFPYCWFM-JJFYIABZSA-N. The full InChI is InChI=1S/C47H92O2/c1-4-5-6-7-8-9-10-11-22-26-29-32-35-38-41-44-47(48)49-45-42-39-36-33-30-27-24-21-19-17-15-13-12-14-16-18-20-23-25-28-31-34-37-40-43-46(2)3/h11,22,46H,4-10,12-21,23-45H2,1-3H3/b22-11-.
What are the key properties of 27-methyloctacosyl (Z)-octadec-9-enoate?
27-methyloctacosyl (Z)-octadec-9-enoate has a molecular weight of 689.25 g/mol, XLogP of 16.98, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27-methyloctacosyl (Z)-octadec-9-enoate is sourced from PubChem (CID 166098380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).