methyl 12-methyltridec-9-enoate

C15H28O2 — CID 140574334

IUPACmethyl 12-methyltridec-9-enoate
SMILESCOC(=O)CCCCCCCC=CCC(C)C
InChIInChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17-3/h8,10,14H,4-7,9,11-13H2,1-3H3
InChIKeyDWFLMGUFBSKINE-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds10

About methyl 12-methyltridec-9-enoate

methyl 12-methyltridec-9-enoate (PubChem CID 140574334) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is methyl 12-methyltridec-9-enoate.

Molecular Properties

Compound Namemethyl 12-methyltridec-9-enoate
PubChem CID140574334
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namemethyl 12-methyltridec-9-enoate
SMILESCOC(=O)CCCCCCCC=CCC(C)C
InChIInChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17-3/h8,10,14H,4-7,9,11-13H2,1-3H3
InChIKeyDWFLMGUFBSKINE-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.49
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

dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate
CID 91065642
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-hexadec-12-enoate
CID 10978485
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of methyl 12-methyltridec-9-enoate?
The IUPAC name of methyl 12-methyltridec-9-enoate (CID 140574334) is methyl 12-methyltridec-9-enoate.
What is the SMILES notation for methyl 12-methyltridec-9-enoate?
The canonical SMILES for methyl 12-methyltridec-9-enoate is COC(=O)CCCCCCCC=CCC(C)C.
What is the InChIKey of methyl 12-methyltridec-9-enoate?
The InChIKey is DWFLMGUFBSKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17-3/h8,10,14H,4-7,9,11-13H2,1-3H3.
What are the key properties of methyl 12-methyltridec-9-enoate?
methyl 12-methyltridec-9-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-methyltridec-9-enoate is sourced from PubChem (CID 140574334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).