(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one

C14H18O2 — CID 132529754

IUPAC(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
SMILESC=C[C@@H](C)[C@H](C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H18O2/c1-5-10(2)11(3)14(15)12-6-8-13(16-4)9-7-12/h5-11H,1H2,2-4H3/t10-,11+/m1/s1
InChIKeyQEEGOIDSLOMJJR-MNOVXSKESA-N
MW218.30 g/mol
LogP3.34
Rot. Bonds5

About (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one

(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one (PubChem CID 132529754) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
PubChem CID132529754
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
SMILESC=C[C@@H](C)[C@H](C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H18O2/c1-5-10(2)11(3)14(15)12-6-8-13(16-4)9-7-12/h5-11H,1H2,2-4H3/t10-,11+/m1/s1
InChIKeyQEEGOIDSLOMJJR-MNOVXSKESA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(2R)-2-hydroxy-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-one
CID 11424975
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
4-methoxy-N-penta-1,4-dien-3-ylbenzamide
CID 138979446
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
CID 3124431

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one?
The IUPAC name of (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one (CID 132529754) is (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one.
What is the SMILES notation for (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one?
The canonical SMILES for (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one is C=C[C@@H](C)[C@H](C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one?
The InChIKey is QEEGOIDSLOMJJR-MNOVXSKESA-N. The full InChI is InChI=1S/C14H18O2/c1-5-10(2)11(3)14(15)12-6-8-13(16-4)9-7-12/h5-11H,1H2,2-4H3/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one?
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one is sourced from PubChem (CID 132529754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).