4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one

C10H12O3 — CID 10997630

IUPAC4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one
SMILESC=CCOC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C10H12O3/c1-3-8-13-10(12-2)6-4-9(11)5-7-10/h3-7H,1,8H2,2H3
InChIKeyDFCRAHMWCWQQHZ-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds4

About 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one

4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one (PubChem CID 10997630) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one
PubChem CID10997630
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one
SMILESC=CCOC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C10H12O3/c1-3-8-13-10(12-2)6-4-9(11)5-7-10/h3-7H,1,8H2,2H3
InChIKeyDFCRAHMWCWQQHZ-UHFFFAOYSA-N
XLogP1.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one (CID 10997630) is 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one is C=CCOC1(OC)C=CC(=O)C=C1.
What is the InChIKey of 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
The InChIKey is DFCRAHMWCWQQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-8-13-10(12-2)6-4-9(11)5-7-10/h3-7H,1,8H2,2H3.
What are the key properties of 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one has a molecular weight of 180.20 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10997630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).