hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate

C18H36O2 — CID 143968538

IUPAChexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCC(CC)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-10-12-14(11-2)20-15(19)18(9,17(6,7)8)13-16(3,4)5/h14H,10-13H2,1-9H3
InChIKeyLHQNWKQQOCZADS-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.60
Rot. Bonds6

About hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate

hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 143968538) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Namehexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID143968538
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namehexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCC(CC)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-10-12-14(11-2)20-15(19)18(9,17(6,7)8)13-16(3,4)5/h14H,10-13H2,1-9H3
InChIKeyLHQNWKQQOCZADS-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123574282
1,3-bis(methanesulfonamido)propan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348648
hexan-3-yl carbonofluoridate
CID 175528243
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 144597357
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
CID 148557065
1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123766101

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 143968538) is hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate is CCCC(CC)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is LHQNWKQQOCZADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-10-12-14(11-2)20-15(19)18(9,17(6,7)8)13-16(3,4)5/h14H,10-13H2,1-9H3.
What are the key properties of hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 284.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 143968538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).