bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

C40H78O12 — CID 165102887

IUPACbis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OC(C)(C)C.CCC(CC(C)C(OC)OC)C(=O)OC(C)(C)C.CCC(CC(C)C(OC)OC)C(=O)OC(C)(C)C
InChIInChI=1S/2C14H28O4.C12H22O4/c2*1-8-11(12(15)18-14(3,4)5)9-10(2)13(16-6)17-7;1-6-9(7-8(2)10(13)14)11(15)16-12(3,4)5/h2*10-11,13H,8-9H2,1-7H3;8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyYQCIQNPKVKRNFK-UHFFFAOYSA-N
MW751.05 g/mol
LogP8.46
Rot. Bonds19

About bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (PubChem CID 165102887) has the molecular formula C40H78O12 and a molecular weight of 751.05 g/mol. Its IUPAC name is bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.

Molecular Properties

Compound Namebis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
PubChem CID165102887
Molecular FormulaC40H78O12
Molecular Weight751.05 g/mol
Exact Mass750.55
IUPAC Namebis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OC(C)(C)C.CCC(CC(C)C(OC)OC)C(=O)OC(C)(C)C.CCC(CC(C)C(OC)OC)C(=O)OC(C)(C)C
InChIInChI=1S/2C14H28O4.C12H22O4/c2*1-8-11(12(15)18-14(3,4)5)9-10(2)13(16-6)17-7;1-6-9(7-8(2)10(13)14)11(15)16-12(3,4)5/h2*10-11,13H,8-9H2,1-7H3;8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyYQCIQNPKVKRNFK-UHFFFAOYSA-N
XLogP8.46
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.05
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
4-carbamoyl-2-methylhexanoic acid
CID 20783257
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
CID 171975694
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The IUPAC name of bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (CID 165102887) is bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.
What is the SMILES notation for bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The canonical SMILES for bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is CCC(CC(C)C(=O)O)C(=O)OC(C)(C)C.CCC(CC(C)C(OC)OC)C(=O)OC(C)(C)C.CCC(CC(C)C(OC)OC)C(=O)OC(C)(C)C.
What is the InChIKey of bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The InChIKey is YQCIQNPKVKRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H28O4.C12H22O4/c2*1-8-11(12(15)18-14(3,4)5)9-10(2)13(16-6)17-7;1-6-9(7-8(2)10(13)14)11(15)16-12(3,4)5/h2*10-11,13H,8-9H2,1-7H3;8-9H,6-7H2,1-5H3,(H,13,14).
What are the key properties of bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid has a molecular weight of 751.05 g/mol, XLogP of 8.46, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is sourced from PubChem (CID 165102887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).