methyl (3R)-3-methyltridec-12-enoate

C15H28O2 — CID 52912715

IUPACmethyl (3R)-3-methyltridec-12-enoate
SMILESC=CCCCCCCCC[C@@H](C)CC(=O)OC
InChIInChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(16)17-3/h4,14H,1,5-13H2,2-3H3/t14-/m1/s1
InChIKeySFMANHLBALEVSF-CQSZACIVSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds11

About methyl (3R)-3-methyltridec-12-enoate

methyl (3R)-3-methyltridec-12-enoate (PubChem CID 52912715) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is methyl (3R)-3-methyltridec-12-enoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyltridec-12-enoate
PubChem CID52912715
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namemethyl (3R)-3-methyltridec-12-enoate
SMILESC=CCCCCCCCC[C@@H](C)CC(=O)OC
InChIInChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(16)17-3/h4,14H,1,5-13H2,2-3H3/t14-/m1/s1
InChIKeySFMANHLBALEVSF-CQSZACIVSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
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

methyl 3-methyltetradec-13-enoate
CID 22752955
methyl 3-methylhept-6-enoate
CID 19865945
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3-methylnonadecanoate
CID 71374081
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl 3,6-dimethyltetracosanoate
CID 568165
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 3,20,20-trimethylhenicosanoate
CID 568121
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
oct-7-enyl 7-isocyano-3,7-dimethyloctanoate
CID 86234079
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
methyl 3,5-dimethyldodecanoate
CID 56935975

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyltridec-12-enoate?
The IUPAC name of methyl (3R)-3-methyltridec-12-enoate (CID 52912715) is methyl (3R)-3-methyltridec-12-enoate.
What is the SMILES notation for methyl (3R)-3-methyltridec-12-enoate?
The canonical SMILES for methyl (3R)-3-methyltridec-12-enoate is C=CCCCCCCCC[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-methyltridec-12-enoate?
The InChIKey is SFMANHLBALEVSF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(16)17-3/h4,14H,1,5-13H2,2-3H3/t14-/m1/s1.
What are the key properties of methyl (3R)-3-methyltridec-12-enoate?
methyl (3R)-3-methyltridec-12-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyltridec-12-enoate is sourced from PubChem (CID 52912715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).