methyl (4S)-4,13-dimethyltetradecanoate

C17H34O2 — CID 169491618

IUPACmethyl (4S)-4,13-dimethyltetradecanoate
SMILESCOC(=O)CC[C@@H](C)CCCCCCCCC(C)C
InChIInChI=1S/C17H34O2/c1-15(2)11-9-7-5-6-8-10-12-16(3)13-14-17(18)19-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1
InChIKeyNLBCZTYHRWQXGP-INIZCTEOSA-N
MW270.46 g/mol
LogP5.35
Rot. Bonds12

About methyl (4S)-4,13-dimethyltetradecanoate

methyl (4S)-4,13-dimethyltetradecanoate (PubChem CID 169491618) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is methyl (4S)-4,13-dimethyltetradecanoate.

Molecular Properties

Compound Namemethyl (4S)-4,13-dimethyltetradecanoate
PubChem CID169491618
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namemethyl (4S)-4,13-dimethyltetradecanoate
SMILESCOC(=O)CC[C@@H](C)CCCCCCCCC(C)C
InChIInChI=1S/C17H34O2/c1-15(2)11-9-7-5-6-8-10-12-16(3)13-14-17(18)19-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1
InChIKeyNLBCZTYHRWQXGP-INIZCTEOSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4,11-dimethyldodecanoate
CID 139586473
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 21-methyldocosanoate
CID 14178788
dimethyl 4-methylheptanedioate
CID 521222
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
bis(5-methylhexyl) 4-methylicosanedioate
CID 87117608
bis(5-methylhexyl) 4-methylpentadecanedioate
CID 87116490
methyl 9,13-dimethylpentadecanoate
CID 162457550

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4,13-dimethyltetradecanoate?
The IUPAC name of methyl (4S)-4,13-dimethyltetradecanoate (CID 169491618) is methyl (4S)-4,13-dimethyltetradecanoate.
What is the SMILES notation for methyl (4S)-4,13-dimethyltetradecanoate?
The canonical SMILES for methyl (4S)-4,13-dimethyltetradecanoate is COC(=O)CC[C@@H](C)CCCCCCCCC(C)C.
What is the InChIKey of methyl (4S)-4,13-dimethyltetradecanoate?
The InChIKey is NLBCZTYHRWQXGP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H34O2/c1-15(2)11-9-7-5-6-8-10-12-16(3)13-14-17(18)19-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl (4S)-4,13-dimethyltetradecanoate?
methyl (4S)-4,13-dimethyltetradecanoate has a molecular weight of 270.46 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4,13-dimethyltetradecanoate is sourced from PubChem (CID 169491618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).