[(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate

C26H34O2 — CID 144603585

IUPAC[(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate
SMILESCc1ccc(-c2ccc(C(C)(C)/C=C/C(C)(C)COC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H34O2/c1-19(2)24(27)28-18-25(4,5)16-17-26(6,7)23-14-12-22(13-15-23)21-10-8-20(3)9-11-21/h8-17,19H,18H2,1-7H3/b17-16+
InChIKeyMLKXAEWTJPWDTG-WUKNDPDISA-N
MW378.56 g/mol
LogP6.72
Rot. Bonds7

About [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate

[(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate (PubChem CID 144603585) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate
PubChem CID144603585
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name[(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate
SMILESCc1ccc(-c2ccc(C(C)(C)/C=C/C(C)(C)COC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H34O2/c1-19(2)24(27)28-18-25(4,5)16-17-26(6,7)23-14-12-22(13-15-23)21-10-8-20(3)9-11-21/h8-17,19H,18H2,1-7H3/b17-16+
InChIKeyMLKXAEWTJPWDTG-WUKNDPDISA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.72
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

ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate
CID 144649391
2-(4-methylphenyl)propan-2-yl 2-methylpropanoate
CID 170276277
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
CID 91429993
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
CID 177451676
[(2S)-2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate
CID 162879013
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
CID 146526270
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene
CID 46844454
ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
CID 141091665

Frequently Asked Questions

What is the IUPAC name of [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate?
The IUPAC name of [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate (CID 144603585) is [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate.
What is the SMILES notation for [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate?
The canonical SMILES for [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate is Cc1ccc(-c2ccc(C(C)(C)/C=C/C(C)(C)COC(=O)C(C)C)cc2)cc1.
What is the InChIKey of [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate?
The InChIKey is MLKXAEWTJPWDTG-WUKNDPDISA-N. The full InChI is InChI=1S/C26H34O2/c1-19(2)24(27)28-18-25(4,5)16-17-26(6,7)23-14-12-22(13-15-23)21-10-8-20(3)9-11-21/h8-17,19H,18H2,1-7H3/b17-16+.
What are the key properties of [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate?
[(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate has a molecular weight of 378.56 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate is sourced from PubChem (CID 144603585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).