1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene

C21H26O — CID 142249658

IUPAC1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene
SMILESC=C(C)[C@@](C)(Cc1ccccc1)Cc1ccc(OCC)cc1
InChIInChI=1S/C21H26O/c1-5-22-20-13-11-19(12-14-20)16-21(4,17(2)3)15-18-9-7-6-8-10-18/h6-14H,2,5,15-16H2,1,3-4H3/t21-/m0/s1
InChIKeyDKLDMUKQWYVLRV-NRFANRHFSA-N
MW294.44 g/mol
LogP5.45
Rot. Bonds7

About 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene

1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene (PubChem CID 142249658) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene
PubChem CID142249658
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene
SMILESC=C(C)[C@@](C)(Cc1ccccc1)Cc1ccc(OCC)cc1
InChIInChI=1S/C21H26O/c1-5-22-20-13-11-19(12-14-20)16-21(4,17(2)3)15-18-9-7-6-8-10-18/h6-14H,2,5,15-16H2,1,3-4H3/t21-/m0/s1
InChIKeyDKLDMUKQWYVLRV-NRFANRHFSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dimethyl-2-(2,2,2-trifluoroethyl)but-3-enyl]benzene
CID 166944677
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
1-(4-ethoxyphenyl)-N,2-dimethylpropan-2-amine
CID 94681273
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
4-ethoxyaniline;phenylmethanamine
CID 172737441
1-(4-methoxyphenyl)-2,3-dimethylbut-3-en-2-ol
CID 79189896
2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid
CID 84752439
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
ethoxybenzene chloride
CID 21193593
3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid
CID 142845118
1-[(4-ethoxyphenyl)methylamino]-2-phenylpropan-2-ol
CID 111121689
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene?
The IUPAC name of 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene (CID 142249658) is 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene.
What is the SMILES notation for 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene?
The canonical SMILES for 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene is C=C(C)[C@@](C)(Cc1ccccc1)Cc1ccc(OCC)cc1.
What is the InChIKey of 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene?
The InChIKey is DKLDMUKQWYVLRV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26O/c1-5-22-20-13-11-19(12-14-20)16-21(4,17(2)3)15-18-9-7-6-8-10-18/h6-14H,2,5,15-16H2,1,3-4H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene?
1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene has a molecular weight of 294.44 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene is sourced from PubChem (CID 142249658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).