(E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

C10H12O4 — CID 156963542

IUPAC(E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCOC1CC(/C=C/C(=O)O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-5,7,9H,6H2,1H3,(H,12,13)/b5-3+
InChIKeyJYEFAZDBHWGXHI-HWKANZROSA-N
MW196.20 g/mol
LogP0.79
Rot. Bonds3

About (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

(E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (PubChem CID 156963542) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
PubChem CID156963542
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCOC1CC(/C=C/C(=O)O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-5,7,9H,6H2,1H3,(H,12,13)/b5-3+
InChIKeyJYEFAZDBHWGXHI-HWKANZROSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 53980891
CID 53980891
4-(3-Hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one
CID 54177069
3-(3-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 57082510
3-(3,5-Dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 91416203
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
3-(4-Oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid
CID 91278981
6-Hydroxy-6-methyl-2-(2-methylpropyl)pyran-3-one
CID 164676822
Trichodermacid A
CID 170988641
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 130965023
3-(4-Hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 53858043
Ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 57152833
5-(2-Methylpropyl)-4-oxopyran-2-carboxylic acid
CID 59364504

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (CID 156963542) is (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid is COC1CC(/C=C/C(=O)O)C=CC1=O.
What is the InChIKey of (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The InChIKey is JYEFAZDBHWGXHI-HWKANZROSA-N. The full InChI is InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-5,7,9H,6H2,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
(E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid has a molecular weight of 196.20 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid is sourced from PubChem (CID 156963542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).