4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid

C17H28O6 — CID 140720878

IUPAC4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(OCC(C)(C)O)(OCC(C)(C)O)C1C
InChIInChI=1S/C17H28O6/c1-11-12(2)17(22-9-15(3,4)20,23-10-16(5,6)21)8-7-13(11)14(18)19/h7-8,12,20-21H,9-10H2,1-6H3,(H,18,19)
InChIKeyQQPLQKGLUCPDQI-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.86
Rot. Bonds7

About 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid

4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 140720878) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID140720878
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(OCC(C)(C)O)(OCC(C)(C)O)C1C
InChIInChI=1S/C17H28O6/c1-11-12(2)17(22-9-15(3,4)20,23-10-16(5,6)21)8-7-13(11)14(18)19/h7-8,12,20-21H,9-10H2,1-6H3,(H,18,19)
InChIKeyQQPLQKGLUCPDQI-UHFFFAOYSA-N
XLogP1.86
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid (CID 140720878) is 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid is CC1=C(C(=O)O)C=CC(OCC(C)(C)O)(OCC(C)(C)O)C1C.
What is the InChIKey of 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is QQPLQKGLUCPDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-11-12(2)17(22-9-15(3,4)20,23-10-16(5,6)21)8-7-13(11)14(18)19/h7-8,12,20-21H,9-10H2,1-6H3,(H,18,19).
What are the key properties of 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-hydroxy-2-methylpropoxy)-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 140720878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).