3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid

C11H16O4 — CID 156690589

IUPAC3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCCCC1CC(=O)O
InChIInChI=1S/C11H16O4/c12-10(13)6-5-8-3-1-2-4-9(8)7-11(14)15/h5-6,8-9H,1-4,7H2,(H,12,13)(H,14,15)
InChIKeyQTFVVMIDSBCOPU-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.91
Rot. Bonds4

About 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid

3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid (PubChem CID 156690589) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
PubChem CID156690589
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCCCC1CC(=O)O
InChIInChI=1S/C11H16O4/c12-10(13)6-5-8-3-1-2-4-9(8)7-11(14)15/h5-6,8-9H,1-4,7H2,(H,12,13)(H,14,15)
InChIKeyQTFVVMIDSBCOPU-UHFFFAOYSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid (CID 156690589) is 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid is O=C(O)C=CC1CCCCC1CC(=O)O.
What is the InChIKey of 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is QTFVVMIDSBCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c12-10(13)6-5-8-3-1-2-4-9(8)7-11(14)15/h5-6,8-9H,1-4,7H2,(H,12,13)(H,14,15).
What are the key properties of 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 156690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).