tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate

C16H30O3 — CID 66339645

IUPACtert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C16H30O3/c1-12(13(17)19-14(2,3)4)16(18)9-7-8-15(5,6)10-11-16/h12,18H,7-11H2,1-6H3
InChIKeyGUPHUKVTQKYGMT-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate

tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate (PubChem CID 66339645) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
PubChem CID66339645
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nametert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C16H30O3/c1-12(13(17)19-14(2,3)4)16(18)9-7-8-15(5,6)10-11-16/h12,18H,7-11H2,1-6H3
InChIKeyGUPHUKVTQKYGMT-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 65087693
methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate
CID 65087798
tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
CID 66337460
tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate
CID 81313510
tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate
CID 102439765
tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate
CID 65438547
tert-butyl 2-amino-2-(4,4-dimethylcyclohexyl)acetate
CID 167731611
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
tert-butyl 2-(2,2-dimethylpyrrolidin-1-yl)propanoate
CID 64688779
tert-butyl (2S)-2-amino-2-[(3R)-piperidin-1-ium-3-yl]acetate
CID 86307986
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
CID 126559741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
The IUPAC name of tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate (CID 66339645) is tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate.
What is the SMILES notation for tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
The canonical SMILES for tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate is CC(C(=O)OC(C)(C)C)C1(O)CCCC(C)(C)CC1.
What is the InChIKey of tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
The InChIKey is GUPHUKVTQKYGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-12(13(17)19-14(2,3)4)16(18)9-7-8-15(5,6)10-11-16/h12,18H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate has a molecular weight of 270.41 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate is sourced from PubChem (CID 66339645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).