tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate

C15H28O3 — CID 66338919

IUPACtert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(O)C1CCCCCC1
InChIInChI=1S/C15H28O3/c1-11(14(17)18-15(2,3)4)13(16)12-9-7-5-6-8-10-12/h11-13,16H,5-10H2,1-4H3
InChIKeyRNXBYWSMIZZDGP-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate

tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate (PubChem CID 66338919) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
PubChem CID66338919
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Nametert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(O)C1CCCCCC1
InChIInChI=1S/C15H28O3/c1-11(14(17)18-15(2,3)4)13(16)12-9-7-5-6-8-10-12/h11-13,16H,5-10H2,1-4H3
InChIKeyRNXBYWSMIZZDGP-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-cyclopentylpropanoate
CID 142496420
[(1R,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium
CID 11372296
[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate
CID 11474327
tert-butyl carbamate;molecular hydrogen;propan-2-ylcyclohexane
CID 142366639
tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate
CID 116775028
tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate
CID 70042527
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 102037529
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163
tert-butyl carbamate;3-cyclohexyl-2-hydroxybutanoic acid
CID 22616826
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate
CID 82839737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate?
The IUPAC name of tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate (CID 66338919) is tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate is CC(C(=O)OC(C)(C)C)C(O)C1CCCCCC1.
What is the InChIKey of tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate?
The InChIKey is RNXBYWSMIZZDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(14(17)18-15(2,3)4)13(16)12-9-7-5-6-8-10-12/h11-13,16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate?
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate has a molecular weight of 256.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 66338919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).