4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid

C18H32O4 — CID 155177346

IUPAC4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)(C)CC1CC(C(=O)O)C(C(=O)O)CC1CC(C)(C)C
InChIInChI=1S/C18H32O4/c1-17(2,3)9-11-7-13(15(19)20)14(16(21)22)8-12(11)10-18(4,5)6/h11-14H,7-10H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyOWIFUZAQBQHQQO-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.29
Rot. Bonds4

About 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid

4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 155177346) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID155177346
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)(C)CC1CC(C(=O)O)C(C(=O)O)CC1CC(C)(C)C
InChIInChI=1S/C18H32O4/c1-17(2,3)9-11-7-13(15(19)20)14(16(21)22)8-12(11)10-18(4,5)6/h11-14H,7-10H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyOWIFUZAQBQHQQO-UHFFFAOYSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid (CID 155177346) is 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid is CC(C)(C)CC1CC(C(=O)O)C(C(=O)O)CC1CC(C)(C)C.
What is the InChIKey of 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is OWIFUZAQBQHQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-17(2,3)9-11-7-13(15(19)20)14(16(21)22)8-12(11)10-18(4,5)6/h11-14H,7-10H2,1-6H3,(H,19,20)(H,21,22).
What are the key properties of 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid?
4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 312.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 155177346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).