benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid

C36H54O11S — CID 91479420

IUPACbenzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid
SMILESCCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)CC(=O)/C=C\C(=O)O.CCC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36O9S.C13H18O2/c1-7-22(2,3)21(29)32-14-16(12-17(24)8-9-18(25)26)13-31-19(27)10-11-33-15-23(4,5)20(28)30-6;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h8-9,16H,7,10-15H2,1-6H3,(H,25,26);5-9H,4,10H2,1-3H3/b9-8-;
InChIKeyVNZBDFODUROYEB-UOQXYWCXSA-N
MW694.88 g/mol
LogP6.21
Rot. Bonds20

About benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid

benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid (PubChem CID 91479420) has the molecular formula C36H54O11S and a molecular weight of 694.88 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid
PubChem CID91479420
Molecular FormulaC36H54O11S
Molecular Weight694.88 g/mol
Exact Mass694.34
IUPAC Namebenzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid
SMILESCCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)CC(=O)/C=C\C(=O)O.CCC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36O9S.C13H18O2/c1-7-22(2,3)21(29)32-14-16(12-17(24)8-9-18(25)26)13-31-19(27)10-11-33-15-23(4,5)20(28)30-6;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h8-9,16H,7,10-15H2,1-6H3,(H,25,26);5-9H,4,10H2,1-3H3/b9-8-;
InChIKeyVNZBDFODUROYEB-UOQXYWCXSA-N
XLogP6.21
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid with MolForge

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Related Compounds

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
CID 158771816
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022
2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid
CID 58004877
(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate
CID 59269951
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate
CID 166506043
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
benzyl 3,4-dimethylhexanoate
CID 123356915

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid?
The IUPAC name of benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid (CID 91479420) is benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid is CCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)CC(=O)/C=C\C(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid?
The InChIKey is VNZBDFODUROYEB-UOQXYWCXSA-N. The full InChI is InChI=1S/C23H36O9S.C13H18O2/c1-7-22(2,3)21(29)32-14-16(12-17(24)8-9-18(25)26)13-31-19(27)10-11-33-15-23(4,5)20(28)30-6;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h8-9,16H,7,10-15H2,1-6H3,(H,25,26);5-9H,4,10H2,1-3H3/b9-8-;.
What are the key properties of benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid?
benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid has a molecular weight of 694.88 g/mol, XLogP of 6.21, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid is sourced from PubChem (CID 91479420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).