ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate

C16H30O3 — CID 83050545

IUPACethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate
SMILESCCCC(O)(C(=O)OCC)C1CCCC(CC)CC1
InChIInChI=1S/C16H30O3/c1-4-12-16(18,15(17)19-6-3)14-9-7-8-13(5-2)10-11-14/h13-14,18H,4-12H2,1-3H3
InChIKeyNGWQUPQIPOIJQA-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate

ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate (PubChem CID 83050545) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate
PubChem CID83050545
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate
SMILESCCCC(O)(C(=O)OCC)C1CCCC(CC)CC1
InChIInChI=1S/C16H30O3/c1-4-12-16(18,15(17)19-6-3)14-9-7-8-13(5-2)10-11-14/h13-14,18H,4-12H2,1-3H3
InChIKeyNGWQUPQIPOIJQA-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate?
The IUPAC name of ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate (CID 83050545) is ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate.
What is the SMILES notation for ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate?
The canonical SMILES for ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate is CCCC(O)(C(=O)OCC)C1CCCC(CC)CC1.
What is the InChIKey of ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate?
The InChIKey is NGWQUPQIPOIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-4-12-16(18,15(17)19-6-3)14-9-7-8-13(5-2)10-11-14/h13-14,18H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate?
ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate has a molecular weight of 270.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate is sourced from PubChem (CID 83050545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).