bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate

C30H54O10 — CID 175062622

IUPACbis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate
SMILESCC(C)(C)COCCOC(=O)C(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)C(=O)OCCOCC(C)(C)C
InChIInChI=1S/C30H54O10/c1-27(2,3)19-35-15-17-37-25(33)29(7,8)21-39-23(31)13-11-12-14-24(32)40-22-30(9,10)26(34)38-18-16-36-20-28(4,5)6/h11-22H2,1-10H3
InChIKeyNITCJABUUIDMOO-UHFFFAOYSA-N
MW574.75 g/mol
LogP4.90
Rot. Bonds19

About bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate

bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate (PubChem CID 175062622) has the molecular formula C30H54O10 and a molecular weight of 574.75 g/mol. Its IUPAC name is bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate.

Molecular Properties

Compound Namebis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate
PubChem CID175062622
Molecular FormulaC30H54O10
Molecular Weight574.75 g/mol
Exact Mass574.37
IUPAC Namebis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate
SMILESCC(C)(C)COCCOC(=O)C(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)C(=O)OCCOCC(C)(C)C
InChIInChI=1S/C30H54O10/c1-27(2,3)19-35-15-17-37-25(33)29(7,8)21-39-23(31)13-11-12-14-24(32)40-22-30(9,10)26(34)38-18-16-36-20-28(4,5)6/h11-22H2,1-10H3
InChIKeyNITCJABUUIDMOO-UHFFFAOYSA-N
XLogP4.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate
CID 175013288
2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
CID 147908523
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
2,2-dimethylpropyl tetradecanoate
CID 14402139
[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 165366272
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787

Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate?
The IUPAC name of bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate (CID 175062622) is bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate.
What is the SMILES notation for bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate?
The canonical SMILES for bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate is CC(C)(C)COCCOC(=O)C(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)C(=O)OCCOCC(C)(C)C.
What is the InChIKey of bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate?
The InChIKey is NITCJABUUIDMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O10/c1-27(2,3)19-35-15-17-37-25(33)29(7,8)21-39-23(31)13-11-12-14-24(32)40-22-30(9,10)26(34)38-18-16-36-20-28(4,5)6/h11-22H2,1-10H3.
What are the key properties of bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate?
bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate has a molecular weight of 574.75 g/mol, XLogP of 4.90, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate is sourced from PubChem (CID 175062622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).