4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one

C18H22O4 — CID 13117145

IUPAC4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(C)C(OCc2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C18H22O4/c1-5-6-14-12(2)17(10-15(14)19)22-11-13-7-8-16(20-3)18(9-13)21-4/h5,7-9,17H,1,6,10-11H2,2-4H3
InChIKeyBCVONQNQOQEIJR-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.45
Rot. Bonds7

About 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one

4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one (PubChem CID 13117145) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
PubChem CID13117145
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(C)C(OCc2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C18H22O4/c1-5-6-14-12(2)17(10-15(14)19)22-11-13-7-8-16(20-3)18(9-13)21-4/h5,7-9,17H,1,6,10-11H2,2-4H3
InChIKeyBCVONQNQOQEIJR-UHFFFAOYSA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one (CID 13117145) is 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one is C=CCC1=C(C)C(OCc2ccc(OC)c(OC)c2)CC1=O.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is BCVONQNQOQEIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-6-14-12(2)17(10-15(14)19)22-11-13-7-8-16(20-3)18(9-13)21-4/h5,7-9,17H,1,6,10-11H2,2-4H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 302.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 13117145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).