2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid

C25H44O8 — CID 162400182

IUPAC2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
SMILESCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCC)(C(=O)O)C(=O)O
InChIInChI=1S/C25H44O8/c1-7-32-21(30)23(3,4)15-11-9-13-17-25(19(26)27,20(28)29)18-14-10-12-16-24(5,6)22(31)33-8-2/h7-18H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyVFKPQEFFRHXBPT-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.22
Rot. Bonds18

About 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid

2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid (PubChem CID 162400182) has the molecular formula C25H44O8 and a molecular weight of 472.62 g/mol. Its IUPAC name is 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
PubChem CID162400182
Molecular FormulaC25H44O8
Molecular Weight472.62 g/mol
Exact Mass472.30
IUPAC Name2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
SMILESCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCC)(C(=O)O)C(=O)O
InChIInChI=1S/C25H44O8/c1-7-32-21(30)23(3,4)15-11-9-13-17-25(19(26)27,20(28)29)18-14-10-12-16-24(5,6)22(31)33-8-2/h7-18H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyVFKPQEFFRHXBPT-UHFFFAOYSA-N
XLogP5.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
CID 158421482
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 2,2-dimethyl-6-methylsulfanyl-6-sulfanylidenehexanoate
CID 141454866
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383
propyl 2,2-dimethylhexadecanoate
CID 57107993
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid?
The IUPAC name of 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid (CID 162400182) is 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid?
The canonical SMILES for 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid is CCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCC)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid?
The InChIKey is VFKPQEFFRHXBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O8/c1-7-32-21(30)23(3,4)15-11-9-13-17-25(19(26)27,20(28)29)18-14-10-12-16-24(5,6)22(31)33-8-2/h7-18H2,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid?
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid has a molecular weight of 472.62 g/mol, XLogP of 5.22, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid is sourced from PubChem (CID 162400182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).