ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate

C29H36O2 — CID 22857880

IUPACethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C/C=C(/C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H36O2/c1-8-31-27(30)23-15-10-9-13-22(23)14-11-12-20(2)24-19-26-25(18-21(24)3)28(4,5)16-17-29(26,6)7/h9-15,18-19H,8,16-17H2,1-7H3/b14-11+,20-12-
InChIKeyMIRVRZMSIQXZTM-ZIVDUOCNSA-N
MW416.61 g/mol
LogP7.64
Rot. Bonds5

About ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate

ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate (PubChem CID 22857880) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate
PubChem CID22857880
Molecular FormulaC29H36O2
Molecular Weight416.61 g/mol
Exact Mass416.27
IUPAC Nameethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C/C=C(/C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H36O2/c1-8-31-27(30)23-15-10-9-13-22(23)14-11-12-20(2)24-19-26-25(18-21(24)3)28(4,5)16-17-29(26,6)7/h9-15,18-19H,8,16-17H2,1-7H3/b14-11+,20-12-
InChIKeyMIRVRZMSIQXZTM-ZIVDUOCNSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate?
The IUPAC name of ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate (CID 22857880) is ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate.
What is the SMILES notation for ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate?
The canonical SMILES for ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate is CCOC(=O)c1ccccc1/C=C/C=C(/C)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate?
The InChIKey is MIRVRZMSIQXZTM-ZIVDUOCNSA-N. The full InChI is InChI=1S/C29H36O2/c1-8-31-27(30)23-15-10-9-13-22(23)14-11-12-20(2)24-19-26-25(18-21(24)3)28(4,5)16-17-29(26,6)7/h9-15,18-19H,8,16-17H2,1-7H3/b14-11+,20-12-.
What are the key properties of ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate?
ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate has a molecular weight of 416.61 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1E,3Z)-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)penta-1,3-dienyl]benzoate is sourced from PubChem (CID 22857880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).