dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate

C28H36O6 — CID 18442912

IUPACdimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC
InChIInChI=1S/C28H36O6/c1-27(2)13-14-28(3,4)24-18-21(11-12-23(24)27)34-16-15-33-20-9-7-19(8-10-20)17-22(25(29)31-5)26(30)32-6/h7-12,18,22H,13-17H2,1-6H3
InChIKeyVVIOFNLYMYRTDZ-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.00
Rot. Bonds9

About dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate

dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate (PubChem CID 18442912) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate
PubChem CID18442912
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Namedimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC
InChIInChI=1S/C28H36O6/c1-27(2)13-14-28(3,4)24-18-21(11-12-23(24)27)34-16-15-33-20-9-7-19(8-10-20)17-22(25(29)31-5)26(30)32-6/h7-12,18,22H,13-17H2,1-6H3
InChIKeyVVIOFNLYMYRTDZ-UHFFFAOYSA-N
XLogP5.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate (CID 18442912) is dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate?
The InChIKey is VVIOFNLYMYRTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-27(2)13-14-28(3,4)24-18-21(11-12-23(24)27)34-16-15-33-20-9-7-19(8-10-20)17-22(25(29)31-5)26(30)32-6/h7-12,18,22H,13-17H2,1-6H3.
What are the key properties of dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate has a molecular weight of 468.59 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 18442912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).