3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

C11H14O5 — CID 91416203

IUPAC3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCOC1=CC(C=CC(=O)O)CC(OC)C1=O
InChIInChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-5,7,9H,6H2,1-2H3,(H,12,13)
InChIKeyFHHKDUDBTSFCHF-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.76
Rot. Bonds4

About 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (PubChem CID 91416203) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
PubChem CID91416203
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCOC1=CC(C=CC(=O)O)CC(OC)C1=O
InChIInChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-5,7,9H,6H2,1-2H3,(H,12,13)
InChIKeyFHHKDUDBTSFCHF-UHFFFAOYSA-N
XLogP0.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 53980891
CID 53980891
3-(3-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 57082510
4-(3-Hydroxyprop-1-enyl)-2,6-dimethoxycyclohex-2-en-1-one
CID 53803275
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 156963542

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (CID 91416203) is 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid is COC1=CC(C=CC(=O)O)CC(OC)C1=O.
What is the InChIKey of 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The InChIKey is FHHKDUDBTSFCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-5,7,9H,6H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid is sourced from PubChem (CID 91416203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).