methyl 2-propan-2-yltetradecanoate

C18H36O2 — CID 118450856

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

About methyl 2-propan-2-yltetradecanoate

methyl 2-propan-2-yltetradecanoate (PubChem CID 118450856) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is methyl 2-propan-2-yltetradecanoate.

Molecular Properties

Compound Namemethyl 2-propan-2-yltetradecanoate
PubChem CID118450856
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namemethyl 2-propan-2-yltetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OC)C(C)C
InChIInChI=1S/C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-17(16(2)3)18(19)20-4/h16-17H,5-15H2,1-4H3
InChIKeyKSPUOJQRJCRGPE-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

dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methylnonanoate
CID 12525305
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate
CID 24755164
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride
CID 175988955

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yltetradecanoate?
The IUPAC name of methyl 2-propan-2-yltetradecanoate (CID 118450856) is methyl 2-propan-2-yltetradecanoate.
What is the SMILES notation for methyl 2-propan-2-yltetradecanoate?
The canonical SMILES for methyl 2-propan-2-yltetradecanoate is CCCCCCCCCCCCC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-propan-2-yltetradecanoate?
The InChIKey is KSPUOJQRJCRGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-17(16(2)3)18(19)20-4/h16-17H,5-15H2,1-4H3.
What are the key properties of methyl 2-propan-2-yltetradecanoate?
methyl 2-propan-2-yltetradecanoate 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 2-propan-2-yltetradecanoate is sourced from PubChem (CID 118450856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).