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

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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).