ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid

C16H28O6 — CID 161494785

IUPACethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1CCC(O)CC1.O=C(O)C1CCC(O)CC1
InChIInChI=1S/C9H16O3.C7H12O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10/h7-8,10H,2-6H2,1H3;5-6,8H,1-4H2,(H,9,10)
InChIKeyWGBCHQFDDHSERL-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.72
Rot. Bonds3

About ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid

ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 161494785) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
PubChem CID161494785
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Nameethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1CCC(O)CC1.O=C(O)C1CCC(O)CC1
InChIInChI=1S/C9H16O3.C7H12O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10/h7-8,10H,2-6H2,1H3;5-6,8H,1-4H2,(H,9,10)
InChIKeyWGBCHQFDDHSERL-UHFFFAOYSA-N
XLogP1.72
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid
CID 167464338
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
4-[2-(2-ethoxyethoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 69099387
4-butoxycyclohexane-1-carboxylic acid;butyl 4-butoxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid;1-iodobutane;methanol
CID 162117942
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
3-(4-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid (CID 161494785) is ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid is CCOC(=O)C1CCC(O)CC1.O=C(O)C1CCC(O)CC1.
What is the InChIKey of ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is WGBCHQFDDHSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C7H12O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10/h7-8,10H,2-6H2,1H3;5-6,8H,1-4H2,(H,9,10).
What are the key properties of ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid?
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 316.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 161494785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).