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

C11H16O4 — CID 101169188

IUPAC(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1CCCCC1CC(=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)/b6-5+
InChIKeyQTFVVMIDSBCOPU-AATRIKPKSA-N
MW212.24 g/mol
LogP1.91
Rot. Bonds4

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

(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid (PubChem CID 101169188) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
PubChem CID101169188
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1CCCCC1CC(=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)/b6-5+
InChIKeyQTFVVMIDSBCOPU-AATRIKPKSA-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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Related Compounds

3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 156690589
2-[(2R)-2-formylcyclopentyl]acetic acid
CID 130646280
3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid
CID 123518426
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide
CID 102590140
3-[2-(carboxymethyl)cyclopentyl]propanoic acid
CID 13359518
2-[(1S,2R)-2-hydroxycyclopentyl]acetic acid
CID 22800145
(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid
CID 140648789
(Z)-3-cyclobutylprop-2-enoic acid
CID 97289893
(E)-but-2-enedioic acid;cyclopentanecarboxylic acid
CID 172845770
2-[2-(3-hydroxy-4-thiophen-2-ylbut-1-enyl)cyclopentyl]acetic acid
CID 57210171

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid (CID 101169188) is (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid is O=C(O)/C=C/C1CCCCC1CC(=O)O.
What is the InChIKey of (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is QTFVVMIDSBCOPU-AATRIKPKSA-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)/b6-5+.
What are the key properties of (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid?
(E)-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 (E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 101169188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).