ethyl 3-ethyl-3-hydroxy-2-propylheptanoate

C14H28O3 — CID 83043578

IUPACethyl 3-ethyl-3-hydroxy-2-propylheptanoate
SMILESCCCCC(O)(CC)C(CCC)C(=O)OCC
InChIInChI=1S/C14H28O3/c1-5-9-11-14(16,7-3)12(10-6-2)13(15)17-8-4/h12,16H,5-11H2,1-4H3
InChIKeyCPDXMYQKCYOBRK-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.30
Rot. Bonds9

About ethyl 3-ethyl-3-hydroxy-2-propylheptanoate

ethyl 3-ethyl-3-hydroxy-2-propylheptanoate (PubChem CID 83043578) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is ethyl 3-ethyl-3-hydroxy-2-propylheptanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-hydroxy-2-propylheptanoate
PubChem CID83043578
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nameethyl 3-ethyl-3-hydroxy-2-propylheptanoate
SMILESCCCCC(O)(CC)C(CCC)C(=O)OCC
InChIInChI=1S/C14H28O3/c1-5-9-11-14(16,7-3)12(10-6-2)13(15)17-8-4/h12,16H,5-11H2,1-4H3
InChIKeyCPDXMYQKCYOBRK-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3-(methoxymethyl)-2-propylpentanoate
CID 83042580
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate
CID 141460506
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
CID 163230542
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
3-ethyl-2-methylnonan-3-ol
CID 65146597
ethyl 2-[1-(4-ethylphenyl)-1-hydroxyethyl]pentanoate
CID 83042890
ethyl 2-(1-hydroxy-1-pyridin-4-ylethyl)pentanoate
CID 83042470
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-propylpentanoate
CID 115997209
ethyl 2-methylhexanoate
CID 12714009
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-3-hydroxy-2-propylheptanoate?
The IUPAC name of ethyl 3-ethyl-3-hydroxy-2-propylheptanoate (CID 83043578) is ethyl 3-ethyl-3-hydroxy-2-propylheptanoate.
What is the SMILES notation for ethyl 3-ethyl-3-hydroxy-2-propylheptanoate?
The canonical SMILES for ethyl 3-ethyl-3-hydroxy-2-propylheptanoate is CCCCC(O)(CC)C(CCC)C(=O)OCC.
What is the InChIKey of ethyl 3-ethyl-3-hydroxy-2-propylheptanoate?
The InChIKey is CPDXMYQKCYOBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-5-9-11-14(16,7-3)12(10-6-2)13(15)17-8-4/h12,16H,5-11H2,1-4H3.
What are the key properties of ethyl 3-ethyl-3-hydroxy-2-propylheptanoate?
ethyl 3-ethyl-3-hydroxy-2-propylheptanoate has a molecular weight of 244.37 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-hydroxy-2-propylheptanoate is sourced from PubChem (CID 83043578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).