2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one

C16H24O3 — CID 175249444

IUPAC2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one
SMILESC=CCc1ccc(OC)cc1OC.CCC(=O)CC
InChIInChI=1S/C11H14O2.C5H10O/c1-4-5-9-6-7-10(12-2)8-11(9)13-3;1-3-5(6)4-2/h4,6-8H,1,5H2,2-3H3;3-4H2,1-2H3
InChIKeyIKYKPSPFOQZCNF-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.81
Rot. Bonds6

About 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one

2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one (PubChem CID 175249444) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one.

Molecular Properties

Compound Name2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one
PubChem CID175249444
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one
SMILESC=CCc1ccc(OC)cc1OC.CCC(=O)CC
InChIInChI=1S/C11H14O2.C5H10O/c1-4-5-9-6-7-10(12-2)8-11(9)13-3;1-3-5(6)4-2/h4,6-8H,1,5H2,2-3H3;3-4H2,1-2H3
InChIKeyIKYKPSPFOQZCNF-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-methoxy-1-prop-2-enylbenzene
CID 24770498
5-methoxy-2-prop-2-enylphenol
CID 6424515
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)propan-1-one
CID 11558906
(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate
CID 167370671
4-methoxy-2-phenylmethoxy-1-prop-2-enylbenzene
CID 68966556
2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate
CID 39364529
N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
1-methoxy-4-(4-methoxy-3-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 144777892
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one?
The IUPAC name of 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one (CID 175249444) is 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one.
What is the SMILES notation for 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one?
The canonical SMILES for 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one is C=CCc1ccc(OC)cc1OC.CCC(=O)CC.
What is the InChIKey of 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one?
The InChIKey is IKYKPSPFOQZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C5H10O/c1-4-5-9-6-7-10(12-2)8-11(9)13-3;1-3-5(6)4-2/h4,6-8H,1,5H2,2-3H3;3-4H2,1-2H3.
What are the key properties of 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one?
2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one has a molecular weight of 264.36 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one is sourced from PubChem (CID 175249444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).