hexyl 2-tert-butyl-2,4,4-trimethylpentanoate

C18H36O2 — CID 87451205

IUPAChexyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-9-10-11-12-13-20-15(19)18(8,17(5,6)7)14-16(2,3)4/h9-14H2,1-8H3
InChIKeyCJSSBCMLQVEYOQ-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.60
Rot. Bonds7

About hexyl 2-tert-butyl-2,4,4-trimethylpentanoate

hexyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 87451205) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is hexyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Namehexyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID87451205
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namehexyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-9-10-11-12-13-20-15(19)18(8,17(5,6)7)14-16(2,3)4/h9-14H2,1-8H3
InChIKeyCJSSBCMLQVEYOQ-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.60
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

1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of hexyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 87451205) is hexyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for hexyl 2-tert-butyl-2,4,4-trimethylpentanoate is CCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is CJSSBCMLQVEYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-9-10-11-12-13-20-15(19)18(8,17(5,6)7)14-16(2,3)4/h9-14H2,1-8H3.
What are the key properties of hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 284.48 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 87451205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).