benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate

C35H50O6 — CID 70924480

IUPACbenzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate
SMILESCC(C)(C)OC(C(=O)C(C)(C)C(C)(C)OCC(CCC(=O)C(C)(C)C)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H50O6/c1-32(2,3)28(36)22-21-27(31(38)39-23-25-17-13-11-14-18-25)24-40-35(9,10)34(7,8)30(37)29(41-33(4,5)6)26-19-15-12-16-20-26/h11-20,27,29H,21-24H2,1-10H3
InChIKeyKYQWYFVYTYPZKT-UHFFFAOYSA-N
MW566.78 g/mol
LogP7.69
Rot. Bonds14

About benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate

benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate (PubChem CID 70924480) has the molecular formula C35H50O6 and a molecular weight of 566.78 g/mol. Its IUPAC name is benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate.

Molecular Properties

Compound Namebenzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate
PubChem CID70924480
Molecular FormulaC35H50O6
Molecular Weight566.78 g/mol
Exact Mass566.36
IUPAC Namebenzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate
SMILESCC(C)(C)OC(C(=O)C(C)(C)C(C)(C)OCC(CCC(=O)C(C)(C)C)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H50O6/c1-32(2,3)28(36)22-21-27(31(38)39-23-25-17-13-11-14-18-25)24-40-35(9,10)34(7,8)30(37)29(41-33(4,5)6)26-19-15-12-16-20-26/h11-20,27,29H,21-24H2,1-10H3
InChIKeyKYQWYFVYTYPZKT-UHFFFAOYSA-N
XLogP7.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one
CID 89227371
benzyl 9,9-dimethyl-8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyacetyl]oxydecanoate
CID 71010891
2,2,4-trimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxyheptan-3-one
CID 143152643
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 2-butylhexanoate
CID 175287311
benzyl 7,7-dimethyl-6-oxo-5-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate
CID 71010908
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate
CID 140995336
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
benzyl 2-decyldodecanoate
CID 129279401

Frequently Asked Questions

What is the IUPAC name of benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate?
The IUPAC name of benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate (CID 70924480) is benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate.
What is the SMILES notation for benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate?
The canonical SMILES for benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate is CC(C)(C)OC(C(=O)C(C)(C)C(C)(C)OCC(CCC(=O)C(C)(C)C)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate?
The InChIKey is KYQWYFVYTYPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O6/c1-32(2,3)28(36)22-21-27(31(38)39-23-25-17-13-11-14-18-25)24-40-35(9,10)34(7,8)30(37)29(41-33(4,5)6)26-19-15-12-16-20-26/h11-20,27,29H,21-24H2,1-10H3.
What are the key properties of benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate?
benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate has a molecular weight of 566.78 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,6-dimethyl-5-oxo-2-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]heptanoate is sourced from PubChem (CID 70924480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).