butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)

C34H56Cl2O18 — CID 175108685

IUPACbutanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)
SMILESCC(C)(COC(=O)CCC(=O)OC(C)(C)C)COC(=O)OCCl.CC(C)(COC(=O)CCC(=O)OC(C)(C)C)COC(=O)OCCl.O=C(O)CCC(=O)O
InChIInChI=1S/2C15H25ClO7.C4H6O4/c2*1-14(2,3)23-12(18)7-6-11(17)20-8-15(4,5)9-21-13(19)22-10-16;5-3(6)1-2-4(7)8/h2*6-10H2,1-5H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYSMJGVUCMNRMGA-UHFFFAOYSA-N
MW823.71 g/mol
LogP5.99
Rot. Bonds19

About butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)

butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate) (PubChem CID 175108685) has the molecular formula C34H56Cl2O18 and a molecular weight of 823.71 g/mol. Its IUPAC name is butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate).

Molecular Properties

Compound Namebutanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)
PubChem CID175108685
Molecular FormulaC34H56Cl2O18
Molecular Weight823.71 g/mol
Exact Mass822.28
IUPAC Namebutanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)
SMILESCC(C)(COC(=O)CCC(=O)OC(C)(C)C)COC(=O)OCCl.CC(C)(COC(=O)CCC(=O)OC(C)(C)C)COC(=O)OCCl.O=C(O)CCC(=O)O
InChIInChI=1S/2C15H25ClO7.C4H6O4/c2*1-14(2,3)23-12(18)7-6-11(17)20-8-15(4,5)9-21-13(19)22-10-16;5-3(6)1-2-4(7)8/h2*6-10H2,1-5H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYSMJGVUCMNRMGA-UHFFFAOYSA-N
XLogP5.99
TPSA250.86 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.71
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(2,2,3,3-tetramethylbutoxy)butanoic acid
CID 156630139
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
CID 174828482
4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate
CID 146293404
ditert-butyl pentanedioate
CID 3016405
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 90973916
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913
2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
CID 175337125
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
CID 58265093
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate
CID 177225136

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)?
The IUPAC name of butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate) (CID 175108685) is butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate).
What is the SMILES notation for butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)?
The canonical SMILES for butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate) is CC(C)(COC(=O)CCC(=O)OC(C)(C)C)COC(=O)OCCl.CC(C)(COC(=O)CCC(=O)OC(C)(C)C)COC(=O)OCCl.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)?
The InChIKey is YSMJGVUCMNRMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H25ClO7.C4H6O4/c2*1-14(2,3)23-12(18)7-6-11(17)20-8-15(4,5)9-21-13(19)22-10-16;5-3(6)1-2-4(7)8/h2*6-10H2,1-5H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)?
butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate) has a molecular weight of 823.71 g/mol, XLogP of 5.99, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate) is sourced from PubChem (CID 175108685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).