propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate

C15H30O2 — CID 89367103

IUPACpropan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC(C)C)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-9-15(7,8)10-12(14(4,5)6)13(16)17-11(2)3/h11-12H,9-10H2,1-8H3
InChIKeyBYQPBGFZVGFSGG-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.43
Rot. Bonds5

About propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate

propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate (PubChem CID 89367103) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
PubChem CID89367103
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namepropan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC(C)C)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-9-15(7,8)10-12(14(4,5)6)13(16)17-11(2)3/h11-12H,9-10H2,1-8H3
InChIKeyBYQPBGFZVGFSGG-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
CID 123892325
4,4-dimethylhexan-2-yl 2-methylpropanoate
CID 89041122
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
3,6,6-trimethyloctan-4-amine
CID 89008923
[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
CID 87167120
dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
4,4-dimethyl-2-(2-methylbutan-2-yl)-N-oxohexanamide
CID 167255818
propan-2-yl 2,3-diaminopropanoate
CID 141295176
5,5-dimethyl-3-propan-2-ylheptan-2-ol
CID 156689554
2-[(2R)-butan-2-yl]-4,4-dimethylhexan-1-amine
CID 89354237

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate?
The IUPAC name of propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate (CID 89367103) is propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate.
What is the SMILES notation for propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate?
The canonical SMILES for propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate is CCC(C)(C)CC(C(=O)OC(C)C)C(C)(C)C.
What is the InChIKey of propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate?
The InChIKey is BYQPBGFZVGFSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-9-15(7,8)10-12(14(4,5)6)13(16)17-11(2)3/h11-12H,9-10H2,1-8H3.
What are the key properties of propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate?
propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate has a molecular weight of 242.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate is sourced from PubChem (CID 89367103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).