methyl (4R)-4-methyl-3-oxotetradecanoate

C16H30O3 — CID 129409273

IUPACmethyl (4R)-4-methyl-3-oxotetradecanoate
SMILESCCCCCCCCCC[C@@H](C)C(=O)CC(=O)OC
InChIInChI=1S/C16H30O3/c1-4-5-6-7-8-9-10-11-12-14(2)15(17)13-16(18)19-3/h14H,4-13H2,1-3H3/t14-/m1/s1
InChIKeyLYHBVBQIRPVDOX-CQSZACIVSA-N
MW270.41 g/mol
LogP4.29
Rot. Bonds12

About methyl (4R)-4-methyl-3-oxotetradecanoate

methyl (4R)-4-methyl-3-oxotetradecanoate (PubChem CID 129409273) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is methyl (4R)-4-methyl-3-oxotetradecanoate.

Molecular Properties

Compound Namemethyl (4R)-4-methyl-3-oxotetradecanoate
PubChem CID129409273
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Namemethyl (4R)-4-methyl-3-oxotetradecanoate
SMILESCCCCCCCCCC[C@@H](C)C(=O)CC(=O)OC
InChIInChI=1S/C16H30O3/c1-4-5-6-7-8-9-10-11-12-14(2)15(17)13-16(18)19-3/h14H,4-13H2,1-3H3/t14-/m1/s1
InChIKeyLYHBVBQIRPVDOX-CQSZACIVSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl octanoate;2-methyloctanoic acid
CID 160970117
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
methyl tetracosanoate;2-methyltetracosanoic acid
CID 87375877
methyl 3-methyl-4-oxoundecanoate
CID 13301938
methyl 3-methylnonadecanoate
CID 71374081
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 4-hydroxyoctadecanoate
CID 559005

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-methyl-3-oxotetradecanoate?
The IUPAC name of methyl (4R)-4-methyl-3-oxotetradecanoate (CID 129409273) is methyl (4R)-4-methyl-3-oxotetradecanoate.
What is the SMILES notation for methyl (4R)-4-methyl-3-oxotetradecanoate?
The canonical SMILES for methyl (4R)-4-methyl-3-oxotetradecanoate is CCCCCCCCCC[C@@H](C)C(=O)CC(=O)OC.
What is the InChIKey of methyl (4R)-4-methyl-3-oxotetradecanoate?
The InChIKey is LYHBVBQIRPVDOX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H30O3/c1-4-5-6-7-8-9-10-11-12-14(2)15(17)13-16(18)19-3/h14H,4-13H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (4R)-4-methyl-3-oxotetradecanoate?
methyl (4R)-4-methyl-3-oxotetradecanoate has a molecular weight of 270.41 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-methyl-3-oxotetradecanoate is sourced from PubChem (CID 129409273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).