ethyl 3,4-dihydroxycyclohexane-1-carboxylate

C9H16O4 — CID 134861534

IUPACethyl 3,4-dihydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)C(O)C1
InChIInChI=1S/C9H16O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h6-8,10-11H,2-5H2,1H3
InChIKeyZEDZBNPYUFCBJB-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.07
Rot. Bonds2

About ethyl 3,4-dihydroxycyclohexane-1-carboxylate

ethyl 3,4-dihydroxycyclohexane-1-carboxylate (PubChem CID 134861534) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 3,4-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxycyclohexane-1-carboxylate
PubChem CID134861534
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 3,4-dihydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)C(O)C1
InChIInChI=1S/C9H16O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h6-8,10-11H,2-5H2,1H3
InChIKeyZEDZBNPYUFCBJB-UHFFFAOYSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-acetyloxy-3-hydroxycyclohexane-1-carboxylate;methane
CID 162086947
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 3,4-dihydroxycyclohexane-1-carboxylate (CID 134861534) is ethyl 3,4-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3,4-dihydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)C(O)C1.
What is the InChIKey of ethyl 3,4-dihydroxycyclohexane-1-carboxylate?
The InChIKey is ZEDZBNPYUFCBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h6-8,10-11H,2-5H2,1H3.
What are the key properties of ethyl 3,4-dihydroxycyclohexane-1-carboxylate?
ethyl 3,4-dihydroxycyclohexane-1-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 134861534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).