diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate

C35H48O4 — CID 139782913

IUPACdiethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CCCc1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C35H48O4/c1-7-38-33(36)35(34(37)39-8-2,24-13-18-30-21-22-31-19-9-10-20-32(31)26-30)25-23-29(6)17-12-16-28(5)15-11-14-27(3)4/h9-10,14,16,19-23,26H,7-8,11-13,15,17-18,24-25H2,1-6H3
InChIKeyZDFHRTPSIJTPDT-UHFFFAOYSA-N
MW532.77 g/mol
LogP9.08
Rot. Bonds16

About diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate

diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate (PubChem CID 139782913) has the molecular formula C35H48O4 and a molecular weight of 532.77 g/mol. Its IUPAC name is diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate
PubChem CID139782913
Molecular FormulaC35H48O4
Molecular Weight532.77 g/mol
Exact Mass532.36
IUPAC Namediethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CCCc1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C35H48O4/c1-7-38-33(36)35(34(37)39-8-2,24-13-18-30-21-22-31-19-9-10-20-32(31)26-30)25-23-29(6)17-12-16-28(5)15-11-14-27(3)4/h9-10,14,16,19-23,26H,7-8,11-13,15,17-18,24-25H2,1-6H3
InChIKeyZDFHRTPSIJTPDT-UHFFFAOYSA-N
XLogP9.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate with MolForge

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Related Compounds

diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
(2E,6E)-3,7-dimethyl-8-naphthalen-2-ylocta-2,6-dien-1-ol
CID 122186589
ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 177414354
ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate
CID 123158651
N-methyl-4-naphthalen-2-ylbutanehydrazide
CID 116845183
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
The IUPAC name of diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate (CID 139782913) is diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
The canonical SMILES for diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate is CCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CCCc1ccc2ccccc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
The InChIKey is ZDFHRTPSIJTPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O4/c1-7-38-33(36)35(34(37)39-8-2,24-13-18-30-21-22-31-19-9-10-20-32(31)26-30)25-23-29(6)17-12-16-28(5)15-11-14-27(3)4/h9-10,14,16,19-23,26H,7-8,11-13,15,17-18,24-25H2,1-6H3.
What are the key properties of diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate has a molecular weight of 532.77 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate is sourced from PubChem (CID 139782913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).