ethyl 2,3-dihydroxycyclohexene-1-carboxylate

C9H14O4 — CID 141040887

IUPACethyl 2,3-dihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(O)CCC1
InChIInChI=1S/C9H14O4/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h7,10-11H,2-5H2,1H3
InChIKeyVBNLAKUUJBIRJU-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.91
Rot. Bonds2

About ethyl 2,3-dihydroxycyclohexene-1-carboxylate

ethyl 2,3-dihydroxycyclohexene-1-carboxylate (PubChem CID 141040887) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2,3-dihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxycyclohexene-1-carboxylate
PubChem CID141040887
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2,3-dihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(O)CCC1
InChIInChI=1S/C9H14O4/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h7,10-11H,2-5H2,1H3
InChIKeyVBNLAKUUJBIRJU-UHFFFAOYSA-N
XLogP0.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4aR,7S)-7,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 71578565
Pseudopyronine A
CID 54715089
4-Hydroxy-3-octyl-2(5H)-furanone
CID 54692150
Asperfurandione B
CID 156582108
Ethyl 2-hydroxycyclohex-1-ene-1-carboxylate
CID 54695815
InChI=1/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h9H,2-5H2,1H
CID 54706345
3-(15-Hydroxyhexadecyl)-4-methylfuran-2,5-dione
CID 334786
(E)-(3-Hydroxy-4-(5-hydroxypentyl)-5-oxo-2(5H)-furanylidene)acetic acid
CID 54702638
Ethyl 3,4-dihydro-2-(1-hydroxypropyl)-6-methyl-2H-pyran-5-carboxylate
CID 536130
Methyl 3-hydroxycyclohex-1-ene-1-carboxylate
CID 14874032
(1-Ethylpropoxy)-1-cyclohexene-1-carboxylic acid
CID 17894345
Ethyl 5,5-difluoro-2-hydroxycyclohex-1-enecarboxylate
CID 70818188

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 2,3-dihydroxycyclohexene-1-carboxylate (CID 141040887) is ethyl 2,3-dihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2,3-dihydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2,3-dihydroxycyclohexene-1-carboxylate is CCOC(=O)C1=C(O)C(O)CCC1.
What is the InChIKey of ethyl 2,3-dihydroxycyclohexene-1-carboxylate?
The InChIKey is VBNLAKUUJBIRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h7,10-11H,2-5H2,1H3.
What are the key properties of ethyl 2,3-dihydroxycyclohexene-1-carboxylate?
ethyl 2,3-dihydroxycyclohexene-1-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 141040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).