(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid

C9H13O3+ — CID 140648789

IUPAC(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1CCC[CH+]C1O
InChIInChI=1S/C9H12O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h4-8,10H,1-3H2/p+1/b6-5+
InChIKeyBWTQQGQROVFGJG-AATRIKPKSA-O
MW169.20 g/mol
LogP0.99
Rot. Bonds2

About (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid

(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid (PubChem CID 140648789) has the molecular formula C9H13O3+ and a molecular weight of 169.20 g/mol. Its IUPAC name is (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid
PubChem CID140648789
Molecular FormulaC9H13O3+
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1CCC[CH+]C1O
InChIInChI=1S/C9H12O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h4-8,10H,1-3H2/p+1/b6-5+
InChIKeyBWTQQGQROVFGJG-AATRIKPKSA-O
XLogP0.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 156690589
3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid
CID 123518426
(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 101169188
(Z)-3-cyclobutylprop-2-enoic acid
CID 97289893
(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743
(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide
CID 102590140
(E)-3-[(2R)-pyrrolidin-2-yl]prop-2-enoic acid
CID 155072463
(E)-3-[(2R)-oxolan-2-yl]prop-2-enoic acid
CID 124523017
adamantane;(E)-but-2-enedioic acid
CID 67357767
(E)-3-[(2S)-azetidin-2-yl]prop-2-enoic acid
CID 172530003
3-(6-methylcyclohex-3-en-1-yl)prop-2-enoic acid
CID 154122429
(2Z,4E)-5-cyclobutylpenta-2,4-dienoic acid
CID 115011858

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid (CID 140648789) is (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid is O=C(O)/C=C/C1CCC[CH+]C1O.
What is the InChIKey of (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid?
The InChIKey is BWTQQGQROVFGJG-AATRIKPKSA-O. The full InChI is InChI=1S/C9H12O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h4-8,10H,1-3H2/p+1/b6-5+.
What are the key properties of (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid?
(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid has a molecular weight of 169.20 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 140648789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).