4-methoxy-4-propoxycyclohexa-2,5-dien-1-one

C10H14O3 — CID 12935900

IUPAC4-methoxy-4-propoxycyclohexa-2,5-dien-1-one
SMILESCCCOC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C10H14O3/c1-3-8-13-10(12-2)6-4-9(11)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyXOKNRJGPFGSOMZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds4

About 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one

4-methoxy-4-propoxycyclohexa-2,5-dien-1-one (PubChem CID 12935900) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-4-propoxycyclohexa-2,5-dien-1-one
PubChem CID12935900
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-methoxy-4-propoxycyclohexa-2,5-dien-1-one
SMILESCCCOC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C10H14O3/c1-3-8-13-10(12-2)6-4-9(11)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyXOKNRJGPFGSOMZ-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
diethyl (E,E)-4-oxohepta-2,5-diene-1,7-dioate
CID 10922203
5,5-Dimethoxypent-3-en-2-one
CID 13433795
propan-2-yl (E)-4-oxopent-2-enoate
CID 131248599
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-
CID 586404
1,4-Dioxaspiro(4.5)deca-6,9-dien-8-one
CID 592339
1,5-Dioxaspiro(5.5)undeca-7,10-dien-9-one
CID 12412290
2-Fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125485783
2,4-Dimethyl-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one
CID 73110345
4-Methoxy-4-[(propan-2-yl)oxy]cyclohexa-2,5-dien-1-one
CID 12935901
5-methoxy-5-methylfuran-2(5H)-one
CID 13085543
4-Oxo-2,5-heptadienedioic acid diethyl ester
CID 54033796

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one (CID 12935900) is 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one is CCCOC1(OC)C=CC(=O)C=C1.
What is the InChIKey of 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one?
The InChIKey is XOKNRJGPFGSOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-8-13-10(12-2)6-4-9(11)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one?
4-methoxy-4-propoxycyclohexa-2,5-dien-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-propoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12935900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).