benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane

C35H58O8 — CID 143152563

IUPACbenzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OCC(=O)OC(C=O)CCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C30H46O8.C5H12/c1-22(38-28(2,3)4)27(34)29(5,6)30(7,8)36-21-26(33)37-24(19-31)17-13-10-14-18-25(32)35-20-23-15-11-9-12-16-23;1-5(2,3)4/h9,11-12,15-16,19,22,24H,10,13-14,17-18,20-21H2,1-8H3;1-4H3
InChIKeyLNZIEEVZMXPECH-UHFFFAOYSA-N
MW606.84 g/mol
LogP7.44
Rot. Bonds17

About benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane

benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane (PubChem CID 143152563) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane.

Molecular Properties

Compound Namebenzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane
PubChem CID143152563
Molecular FormulaC35H58O8
Molecular Weight606.84 g/mol
Exact Mass606.41
IUPAC Namebenzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OCC(=O)OC(C=O)CCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C30H46O8.C5H12/c1-22(38-28(2,3)4)27(34)29(5,6)30(7,8)36-21-26(33)37-24(19-31)17-13-10-14-18-25(32)35-20-23-15-11-9-12-16-23;1-5(2,3)4/h9,11-12,15-16,19,22,24H,10,13-14,17-18,20-21H2,1-8H3;1-4H3
InChIKeyLNZIEEVZMXPECH-UHFFFAOYSA-N
XLogP7.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane with MolForge

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Launch Full Analysis

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 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
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
acetylene;(2-oxo-2-phenylmethoxyethyl) 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 143799381
(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
CID 70303868
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 5-hydroxyhexanoate
CID 86132450
dibenzyl 9-(fluorooxymethyl)heptadecanedioate
CID 145422046
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane?
The IUPAC name of 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) is benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane.
What is the SMILES notation for benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane?
The canonical SMILES for benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane is CC(C)(C)C.CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OCC(=O)OC(C=O)CCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane?
The InChIKey is LNZIEEVZMXPECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O8.C5H12/c1-22(38-28(2,3)4)27(34)29(5,6)30(7,8)36-21-26(33)37-24(19-31)17-13-10-14-18-25(32)35-20-23-15-11-9-12-16-23;1-5(2,3)4/h9,11-12,15-16,19,22,24H,10,13-14,17-18,20-21H2,1-8H3;1-4H3.
What are the key properties of benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane?
benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane has a molecular weight of 606.84 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-oxo-7-[2-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyacetyl]oxyoctanoate;2,2-dimethylpropane is sourced from PubChem (CID 143152563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).