(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one

C15H20O2 — CID 118135403

IUPAC(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)C(C)(C)C)ccc1C
InChIInChI=1S/C15H20O2/c1-11-6-7-12(10-13(11)17-5)8-9-14(16)15(2,3)4/h6-10H,1-5H3/b9-8+
InChIKeyOIXICRHZNVXCSP-CMDGGOBGSA-N
MW232.32 g/mol
LogP3.63
Rot. Bonds3

About (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one

(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one (PubChem CID 118135403) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
PubChem CID118135403
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)C(C)(C)C)ccc1C
InChIInChI=1S/C15H20O2/c1-11-6-7-12(10-13(11)17-5)8-9-14(16)15(2,3)4/h6-10H,1-5H3/b9-8+
InChIKeyOIXICRHZNVXCSP-CMDGGOBGSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
CID 11429723
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
CID 54082412
1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione
CID 102475198
1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one
CID 139727215
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
CID 68815817
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one (CID 118135403) is (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one is COc1cc(/C=C/C(=O)C(C)(C)C)ccc1C.
What is the InChIKey of (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is OIXICRHZNVXCSP-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20O2/c1-11-6-7-12(10-13(11)17-5)8-9-14(16)15(2,3)4/h6-10H,1-5H3/b9-8+.
What are the key properties of (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one?
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 118135403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).