methyl tridec-3-enoate

C14H26O2 — CID 72597559

IUPACmethyl tridec-3-enoate
SMILESCCCCCCCCCC=CCC(=O)OC
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h11-12H,3-10,13H2,1-2H3
InChIKeyLFUAISXNEQSFSW-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds10

About methyl tridec-3-enoate

methyl tridec-3-enoate (PubChem CID 72597559) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is methyl tridec-3-enoate.

Molecular Properties

Compound Namemethyl tridec-3-enoate
PubChem CID72597559
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namemethyl tridec-3-enoate
SMILESCCCCCCCCCC=CCC(=O)OC
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h11-12H,3-10,13H2,1-2H3
InChIKeyLFUAISXNEQSFSW-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
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

methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947
methyl (E)-octadec-12-enoate
CID 5364503
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 dodec-5-enoate
CID 86010951
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-undec-5-enoate
CID 11469683
dimethyl (E)-hexacos-3-enedioate
CID 118195406

Frequently Asked Questions

What is the IUPAC name of methyl tridec-3-enoate?
The IUPAC name of methyl tridec-3-enoate (CID 72597559) is methyl tridec-3-enoate.
What is the SMILES notation for methyl tridec-3-enoate?
The canonical SMILES for methyl tridec-3-enoate is CCCCCCCCCC=CCC(=O)OC.
What is the InChIKey of methyl tridec-3-enoate?
The InChIKey is LFUAISXNEQSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h11-12H,3-10,13H2,1-2H3.
What are the key properties of methyl tridec-3-enoate?
methyl tridec-3-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl tridec-3-enoate is sourced from PubChem (CID 72597559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).