methyl 9,13-dimethylpentadecanoate

C18H36O2 — CID 162457550

IUPACmethyl 9,13-dimethylpentadecanoate
SMILESCCC(C)CCCC(C)CCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2/c1-5-16(2)13-11-14-17(3)12-9-7-6-8-10-15-18(19)20-4/h16-17H,5-15H2,1-4H3
InChIKeyUSBQBHJMTZXPPN-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.74
Rot. Bonds13

About methyl 9,13-dimethylpentadecanoate

methyl 9,13-dimethylpentadecanoate (PubChem CID 162457550) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is methyl 9,13-dimethylpentadecanoate.

Molecular Properties

Compound Namemethyl 9,13-dimethylpentadecanoate
PubChem CID162457550
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namemethyl 9,13-dimethylpentadecanoate
SMILESCCC(C)CCCC(C)CCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2/c1-5-16(2)13-11-14-17(3)12-9-7-6-8-10-15-18(19)20-4/h16-17H,5-15H2,1-4H3
InChIKeyUSBQBHJMTZXPPN-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.74
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 10,15-dimethylheptadecanoate
CID 162457552
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
methyl 7-methyldodecanoate
CID 162457531
methyl 17-methyltetracosanoate
CID 91697154
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
8-methyldecanoyl 8-methyldecanoate
CID 175714678
dimethyl 3-methylnonadecanedioate
CID 89439795
dimethyl 4,9-dimethyldodecanedioate
CID 102494316

Frequently Asked Questions

What is the IUPAC name of methyl 9,13-dimethylpentadecanoate?
The IUPAC name of methyl 9,13-dimethylpentadecanoate (CID 162457550) is methyl 9,13-dimethylpentadecanoate.
What is the SMILES notation for methyl 9,13-dimethylpentadecanoate?
The canonical SMILES for methyl 9,13-dimethylpentadecanoate is CCC(C)CCCC(C)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9,13-dimethylpentadecanoate?
The InChIKey is USBQBHJMTZXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-5-16(2)13-11-14-17(3)12-9-7-6-8-10-15-18(19)20-4/h16-17H,5-15H2,1-4H3.
What are the key properties of methyl 9,13-dimethylpentadecanoate?
methyl 9,13-dimethylpentadecanoate has a molecular weight of 284.48 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,13-dimethylpentadecanoate is sourced from PubChem (CID 162457550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).