1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one

C16H20O3 — CID 86718660

IUPAC1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one
SMILESC=CCOc1cc(C)c(C(=O)CC)c(OCC=C)c1
InChIInChI=1S/C16H20O3/c1-5-8-18-13-10-12(4)16(14(17)7-3)15(11-13)19-9-6-2/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyWJXRLCPWKHSPQM-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.72
Rot. Bonds8

About 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one

1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one (PubChem CID 86718660) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one
PubChem CID86718660
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one
SMILESC=CCOc1cc(C)c(C(=O)CC)c(OCC=C)c1
InChIInChI=1S/C16H20O3/c1-5-8-18-13-10-12(4)16(14(17)7-3)15(11-13)19-9-6-2/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyWJXRLCPWKHSPQM-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.72
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

1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone
CID 58521102
N-[2,4,6-tris(prop-2-enoxy)phenyl]propan-2-imine
CID 170196652
1-(3-amino-4-prop-2-enoxyphenyl)propan-1-one
CID 82064223
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
1-[2,4-dihydroxy-6-methyl-3,5-bis[(E)-prop-1-enyl]phenyl]propan-1-one;1-[2,4-dihydroxy-6-methyl-3,5-bis(prop-2-enyl)phenyl]propan-1-one;1-(2,4-dihydroxy-6-methylphenyl)propan-1-one;7-hydroxy-2,3,5-trimethyl-6,8-bis[(E)-prop-1-enyl]chromen-4-one;7-hydroxy-2,3,5-trimethyl-4-oxochromene-6,8-dicarbaldehyde;1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one
CID 159081497
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25133926
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
CID 67347655
1-(2-methyl-6-prop-2-enoxyphenyl)hex-5-en-1-one
CID 72551323
3,5-bis(prop-2-enoxy)benzoic acid
CID 3313564
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one (CID 86718660) is 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one is C=CCOc1cc(C)c(C(=O)CC)c(OCC=C)c1.
What is the InChIKey of 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one?
The InChIKey is WJXRLCPWKHSPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-8-18-13-10-12(4)16(14(17)7-3)15(11-13)19-9-6-2/h5-6,10-11H,1-2,7-9H2,3-4H3.
What are the key properties of 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one?
1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one has a molecular weight of 260.33 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4,6-bis(prop-2-enoxy)phenyl]propan-1-one is sourced from PubChem (CID 86718660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).