3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid

C11H16O5 — CID 175713835

IUPAC3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC1CCCCC1O
InChIInChI=1S/C11H16O5/c1-7(6-10(13)14)11(15)16-9-5-3-2-4-8(9)12/h8-9,12H,1-6H2,(H,13,14)
InChIKeyKTDOVVDRFGXNCX-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.86
Rot. Bonds4

About 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid

3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid (PubChem CID 175713835) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid
PubChem CID175713835
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC1CCCCC1O
InChIInChI=1S/C11H16O5/c1-7(6-10(13)14)11(15)16-9-5-3-2-4-8(9)12/h8-9,12H,1-6H2,(H,13,14)
InChIKeyKTDOVVDRFGXNCX-UHFFFAOYSA-N
XLogP0.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid?
The IUPAC name of 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid (CID 175713835) is 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC1CCCCC1O.
What is the InChIKey of 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid?
The InChIKey is KTDOVVDRFGXNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(6-10(13)14)11(15)16-9-5-3-2-4-8(9)12/h8-9,12H,1-6H2,(H,13,14).
What are the key properties of 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid?
3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid has a molecular weight of 228.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)oxycarbonylbut-3-enoic acid is sourced from PubChem (CID 175713835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).