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

C39H56O8 — CID 71010891

IUPACbenzyl 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
SMILESCC(C)(C)OC(C(=O)C(C)(C)C(C)(C)OCC(=O)OC(CCCCCC(=O)OCc1ccccc1)C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C39H56O8/c1-36(2,3)34(42)30(24-18-13-19-25-31(40)44-26-28-20-14-11-15-21-28)46-32(41)27-45-39(9,10)38(7,8)35(43)33(47-37(4,5)6)29-22-16-12-17-23-29/h11-12,14-17,20-23,30,33H,13,18-19,24-27H2,1-10H3
InChIKeyXZKOQNNXDGKTJL-UHFFFAOYSA-N
MW652.87 g/mol
LogP8.15
Rot. Bonds18

About 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

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 (PubChem CID 71010891) has the molecular formula C39H56O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID71010891
Molecular FormulaC39H56O8
Molecular Weight652.87 g/mol
Exact Mass652.40
IUPAC Namebenzyl 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
SMILESCC(C)(C)OC(C(=O)C(C)(C)C(C)(C)OCC(=O)OC(CCCCCC(=O)OCc1ccccc1)C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C39H56O8/c1-36(2,3)34(42)30(24-18-13-19-25-31(40)44-26-28-20-14-11-15-21-28)46-32(41)27-45-39(9,10)38(7,8)35(43)33(47-37(4,5)6)29-22-16-12-17-23-29/h11-12,14-17,20-23,30,33H,13,18-19,24-27H2,1-10H3
InChIKeyXZKOQNNXDGKTJL-UHFFFAOYSA-N
XLogP8.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane
CID 143152563
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
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
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
2,2-dimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxydec-9-en-3-one
CID 89185612
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
CID 70303868
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 5-hydroxyhexanoate
CID 86132450
dibenzyl 9-(fluorooxymethyl)heptadecanedioate
CID 145422046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(C(=O)C(C)(C)C(C)(C)OCC(=O)OC(CCCCCC(=O)OCc1ccccc1)C(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XZKOQNNXDGKTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O8/c1-36(2,3)34(42)30(24-18-13-19-25-31(40)44-26-28-20-14-11-15-21-28)46-32(41)27-45-39(9,10)38(7,8)35(43)33(47-37(4,5)6)29-22-16-12-17-23-29/h11-12,14-17,20-23,30,33H,13,18-19,24-27H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 652.87 g/mol, XLogP of 8.15, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71010891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).