methyl 13-methyltetradec-12-enoate

C16H30O2 — CID 24973726

IUPACmethyl 13-methyltetradec-12-enoate
SMILESCOC(=O)CCCCCCCCCCC=C(C)C
InChIInChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h13H,4-12,14H2,1-3H3
InChIKeyFKVFQKVJDMDQII-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds11

About methyl 13-methyltetradec-12-enoate

methyl 13-methyltetradec-12-enoate (PubChem CID 24973726) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is methyl 13-methyltetradec-12-enoate.

Molecular Properties

Compound Namemethyl 13-methyltetradec-12-enoate
PubChem CID24973726
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namemethyl 13-methyltetradec-12-enoate
SMILESCOC(=O)CCCCCCCCCCC=C(C)C
InChIInChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h13H,4-12,14H2,1-3H3
InChIKeyFKVFQKVJDMDQII-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
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 5-methylhex-4-enoate
CID 10909672
dimethyl (E)-triacont-15-enedioate
CID 10767955
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
methyl (9E,12E,16E)-13,17,21-trimethyldocosa-9,12,16,20-tetraenoate
CID 121282254
dimethyl tricosanedioate
CID 12632762
methyl (Z)-10-chloro-10-fluorodec-9-enoate
CID 162624096
methyl 10-oxodecanoate
CID 519005
methyl 13-oxotridecanoate
CID 10331995
20-methylhenicos-19-enamide
CID 87478015
methyl 7-oxooctanoate
CID 539108
methyl (E)-11-iodoundec-10-enoate
CID 12653836

Frequently Asked Questions

What is the IUPAC name of methyl 13-methyltetradec-12-enoate?
The IUPAC name of methyl 13-methyltetradec-12-enoate (CID 24973726) is methyl 13-methyltetradec-12-enoate.
What is the SMILES notation for methyl 13-methyltetradec-12-enoate?
The canonical SMILES for methyl 13-methyltetradec-12-enoate is COC(=O)CCCCCCCCCCC=C(C)C.
What is the InChIKey of methyl 13-methyltetradec-12-enoate?
The InChIKey is FKVFQKVJDMDQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h13H,4-12,14H2,1-3H3.
What are the key properties of methyl 13-methyltetradec-12-enoate?
methyl 13-methyltetradec-12-enoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-methyltetradec-12-enoate is sourced from PubChem (CID 24973726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).