methyl (Z)-pentacos-8-en-4-ynoate

C26H46O2 — CID 10715458

IUPACmethyl (Z)-pentacos-8-en-4-ynoate
SMILESCCCCCCCCCCCCCCCC/C=C\CCC#CCCC(=O)OC
InChIInChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-2/h18-19H,3-17,20-21,24-25H2,1-2H3/b19-18-
InChIKeyLSCLPUKSZURCKJ-HNENSFHCSA-N
MW390.65 g/mol
LogP8.15
Rot. Bonds19

About methyl (Z)-pentacos-8-en-4-ynoate

methyl (Z)-pentacos-8-en-4-ynoate (PubChem CID 10715458) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is methyl (Z)-pentacos-8-en-4-ynoate.

Molecular Properties

Compound Namemethyl (Z)-pentacos-8-en-4-ynoate
PubChem CID10715458
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Namemethyl (Z)-pentacos-8-en-4-ynoate
SMILESCCCCCCCCCCCCCCCC/C=C\CCC#CCCC(=O)OC
InChIInChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-2/h18-19H,3-17,20-21,24-25H2,1-2H3/b19-18-
InChIKeyLSCLPUKSZURCKJ-HNENSFHCSA-N
XLogP8.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl octadec-10-en-5-ynoate
CID 71365129
methyl dodec-5-enoate
CID 86010951
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-undec-5-enoate
CID 11469683
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-pentacos-8-en-4-ynoate?
The IUPAC name of methyl (Z)-pentacos-8-en-4-ynoate (CID 10715458) is methyl (Z)-pentacos-8-en-4-ynoate.
What is the SMILES notation for methyl (Z)-pentacos-8-en-4-ynoate?
The canonical SMILES for methyl (Z)-pentacos-8-en-4-ynoate is CCCCCCCCCCCCCCCC/C=C\CCC#CCCC(=O)OC.
What is the InChIKey of methyl (Z)-pentacos-8-en-4-ynoate?
The InChIKey is LSCLPUKSZURCKJ-HNENSFHCSA-N. The full InChI is InChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-2/h18-19H,3-17,20-21,24-25H2,1-2H3/b19-18-.
What are the key properties of methyl (Z)-pentacos-8-en-4-ynoate?
methyl (Z)-pentacos-8-en-4-ynoate has a molecular weight of 390.65 g/mol, XLogP of 8.15, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-pentacos-8-en-4-ynoate is sourced from PubChem (CID 10715458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).