methyl octadec-10-en-5-ynoate

C19H32O2 — CID 71365129

IUPACmethyl octadec-10-en-5-ynoate
SMILESCCCCCCCC=CCCCC#CCCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-13,16-18H2,1-2H3
InChIKeyUQSMUSNXZMHWKV-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.42
Rot. Bonds12

About methyl octadec-10-en-5-ynoate

methyl octadec-10-en-5-ynoate (PubChem CID 71365129) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl octadec-10-en-5-ynoate.

Molecular Properties

Compound Namemethyl octadec-10-en-5-ynoate
PubChem CID71365129
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl octadec-10-en-5-ynoate
SMILESCCCCCCCC=CCCCC#CCCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-13,16-18H2,1-2H3
InChIKeyUQSMUSNXZMHWKV-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.42
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl (Z)-pentacos-8-en-4-ynoate
CID 10715458
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
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 (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-undec-5-enoate
CID 11469683
methyl octadec-9-ynoate
CID 534587

Frequently Asked Questions

What is the IUPAC name of methyl octadec-10-en-5-ynoate?
The IUPAC name of methyl octadec-10-en-5-ynoate (CID 71365129) is methyl octadec-10-en-5-ynoate.
What is the SMILES notation for methyl octadec-10-en-5-ynoate?
The canonical SMILES for methyl octadec-10-en-5-ynoate is CCCCCCCC=CCCCC#CCCCC(=O)OC.
What is the InChIKey of methyl octadec-10-en-5-ynoate?
The InChIKey is UQSMUSNXZMHWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-13,16-18H2,1-2H3.
What are the key properties of methyl octadec-10-en-5-ynoate?
methyl octadec-10-en-5-ynoate has a molecular weight of 292.46 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadec-10-en-5-ynoate is sourced from PubChem (CID 71365129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).