ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate

C16H22O3 — CID 86089524

IUPACethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
SMILESC=CCc1c(CC)cc(CC)c(C(=O)OCC)c1O
InChIInChI=1S/C16H22O3/c1-5-9-13-11(6-2)10-12(7-3)14(15(13)17)16(18)19-8-4/h5,10,17H,1,6-9H2,2-4H3
InChIKeyUIPIQIGHOGHTOE-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate

ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate (PubChem CID 86089524) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate.

Molecular Properties

Compound Nameethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
PubChem CID86089524
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
SMILESC=CCc1c(CC)cc(CC)c(C(=O)OCC)c1O
InChIInChI=1S/C16H22O3/c1-5-9-13-11(6-2)10-12(7-3)14(15(13)17)16(18)19-8-4/h5,10,17H,1,6-9H2,2-4H3
InChIKeyUIPIQIGHOGHTOE-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate
CID 101381862
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 2-hydroxy-3-prop-2-enylbenzoate
CID 71331435
ethyl 2,4,6-triethylbenzoate
CID 12702183
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate
CID 101381863
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
CID 18785620
3,5-dihydroxy-2-prop-2-enylterephthalic acid
CID 87696184
ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate
CID 68802326
ethyl 7-prop-2-enyl-1H-indole-2-carboxylate
CID 10398931

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate?
The IUPAC name of ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate (CID 86089524) is ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate.
What is the SMILES notation for ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate?
The canonical SMILES for ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate is C=CCc1c(CC)cc(CC)c(C(=O)OCC)c1O.
What is the InChIKey of ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate?
The InChIKey is UIPIQIGHOGHTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-9-13-11(6-2)10-12(7-3)14(15(13)17)16(18)19-8-4/h5,10,17H,1,6-9H2,2-4H3.
What are the key properties of ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate?
ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate has a molecular weight of 262.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate is sourced from PubChem (CID 86089524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).