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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Related Compounds

1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
iron;(2-methoxy-4-prop-2-enylphenyl) formate
CID 174941140
4-(ethenoxymethyl)-1,2-dimethoxybenzene
CID 86205120
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
1-methoxy-4-(methoxymethyl)-2-prop-2-enylbenzene
CID 59727862
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
CID 2197774
(2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079137
(2R,3S,3aR,5S)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079138
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
ethane;2-methoxy-1-methyl-4-prop-2-enylbenzene
CID 142811862

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).