ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate

C16H30O3 — CID 79298132

IUPACethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate
SMILESCCOC(=O)C(O)(CC)C1CCCC(C(C)C)CC1
InChIInChI=1S/C16H30O3/c1-5-16(18,15(17)19-6-2)14-9-7-8-13(10-11-14)12(3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyFELLAEQKKLBDTD-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate

ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate (PubChem CID 79298132) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate
PubChem CID79298132
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate
SMILESCCOC(=O)C(O)(CC)C1CCCC(C(C)C)CC1
InChIInChI=1S/C16H30O3/c1-5-16(18,15(17)19-6-2)14-9-7-8-13(10-11-14)12(3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyFELLAEQKKLBDTD-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxy-2-(4-propan-2-ylcyclohexyl)propanoate
CID 79299326
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
CID 79298584
ethyl 2-hydroxy-2-(3-methylcyclopentyl)butanoate
CID 79298134
ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate
CID 83050545
ethyl 2-hydroxy-2-(2-methylcyclohexyl)butanoate
CID 79298252
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
2-hydroxy-2-(3-propan-2-ylcyclobutyl)butanoic acid
CID 103565467
diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
ethyl 2-amino-2-cyclopropyl-3-[1-cyclopropylethyl(methyl)amino]propanoate
CID 63908948
ethyl 2-hydroxy-2-(2-methoxycyclohexyl)butanoate
CID 106874759
2-cyclopropyl-2-hydroxybutanamide;hydrochloride
CID 68852332
3-cyclopentyl-3-ethoxycarbonyl-2-propan-2-ylpentanoic acid
CID 70869370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate (CID 79298132) is ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate is CCOC(=O)C(O)(CC)C1CCCC(C(C)C)CC1.
What is the InChIKey of ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate?
The InChIKey is FELLAEQKKLBDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-16(18,15(17)19-6-2)14-9-7-8-13(10-11-14)12(3)4/h12-14,18H,5-11H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate?
ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate has a molecular weight of 270.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(4-propan-2-ylcycloheptyl)butanoate is sourced from PubChem (CID 79298132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).