ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate

C31H38O2 — CID 70182258

IUPACethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2=CCC3CC23c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H38O2/c1-7-33-28(32)22-10-8-21(9-11-22)17-23-12-13-24-19-31(23,24)25-18-27-26(16-20(25)2)29(3,4)14-15-30(27,5)6/h8-12,16,18,24H,7,13-15,17,19H2,1-6H3
InChIKeyTVXPSQLNGXLXGU-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.35
Rot. Bonds5

About ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate

ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate (PubChem CID 70182258) has the molecular formula C31H38O2 and a molecular weight of 442.64 g/mol. Its IUPAC name is ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate
PubChem CID70182258
Molecular FormulaC31H38O2
Molecular Weight442.64 g/mol
Exact Mass442.29
IUPAC Nameethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2=CCC3CC23c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H38O2/c1-7-33-28(32)22-10-8-21(9-11-22)17-23-12-13-24-19-31(23,24)25-18-27-26(16-20(25)2)29(3,4)14-15-30(27,5)6/h8-12,16,18,24H,7,13-15,17,19H2,1-6H3
InChIKeyTVXPSQLNGXLXGU-UHFFFAOYSA-N
XLogP7.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
CID 54174114
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098
ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate
CID 129391252
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
CID 57413259
ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate
CID 67581750
ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
CID 54506198
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate?
The IUPAC name of ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate (CID 70182258) is ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate is CCOC(=O)c1ccc(CC2=CCC3CC23c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate?
The InChIKey is TVXPSQLNGXLXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O2/c1-7-33-28(32)22-10-8-21(9-11-22)17-23-12-13-24-19-31(23,24)25-18-27-26(16-20(25)2)29(3,4)14-15-30(27,5)6/h8-12,16,18,24H,7,13-15,17,19H2,1-6H3.
What are the key properties of ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate?
ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate has a molecular weight of 442.64 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate is sourced from PubChem (CID 70182258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).