ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate

C28H40O2 — CID 142116195

IUPACethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate
SMILESCC.CC.COC(=O)c1ccc(/C(C)=C/c2ccc3c(c2)C(C)CCC3(C)C)cc1
InChIInChI=1S/C24H28O2.2C2H6/c1-16-12-13-24(3,4)22-11-6-18(15-21(16)22)14-17(2)19-7-9-20(10-8-19)23(25)26-5;2*1-2/h6-11,14-16H,12-13H2,1-5H3;2*1-2H3/b17-14+;;
InChIKeyKQYCKXAQOHJKIL-WTLOABTRSA-N
MW408.63 g/mol
LogP8.26
Rot. Bonds3

About ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate

ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate (PubChem CID 142116195) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate
PubChem CID142116195
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Nameethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate
SMILESCC.CC.COC(=O)c1ccc(/C(C)=C/c2ccc3c(c2)C(C)CCC3(C)C)cc1
InChIInChI=1S/C24H28O2.2C2H6/c1-16-12-13-24(3,4)22-11-6-18(15-21(16)22)14-17(2)19-7-9-20(10-8-19)23(25)26-5;2*1-2/h6-11,14-16H,12-13H2,1-5H3;2*1-2H3/b17-14+;;
InChIKeyKQYCKXAQOHJKIL-WTLOABTRSA-N
XLogP8.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
CID 70392657
N-methyl-4-[(E)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-2-yl]aniline
CID 20672226
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
6-[2-(4-chlorophenyl)prop-1-enyl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 54469191
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate
CID 70411359
2,2,2-trifluoro-N-[4-[(Z)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]acetamide
CID 59963145
N-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)thiohydroxylamine
CID 170245479
methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
CID 15516639
methyl 5-[cyclopropyl(methyl)amino]-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 57424234
methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
CID 139716590
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate?
The IUPAC name of ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate (CID 142116195) is ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate.
What is the SMILES notation for ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate?
The canonical SMILES for ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate is CC.CC.COC(=O)c1ccc(/C(C)=C/c2ccc3c(c2)C(C)CCC3(C)C)cc1.
What is the InChIKey of ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate?
The InChIKey is KQYCKXAQOHJKIL-WTLOABTRSA-N. The full InChI is InChI=1S/C24H28O2.2C2H6/c1-16-12-13-24(3,4)22-11-6-18(15-21(16)22)14-17(2)19-7-9-20(10-8-19)23(25)26-5;2*1-2/h6-11,14-16H,12-13H2,1-5H3;2*1-2H3/b17-14+;;.
What are the key properties of ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate?
ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate has a molecular weight of 408.63 g/mol, XLogP of 8.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate is sourced from PubChem (CID 142116195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).