1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane

C16H24O6 — CID 69327117

IUPAC1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane
SMILESC1CCCCC1.O=C(O)C1(CO)C=CC(CO)(C(=O)O)C=C1
InChIInChI=1S/C10H12O6.C6H12/c11-5-9(7(13)14)1-2-10(6-12,4-3-9)8(15)16;1-2-4-6-5-3-1/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16);1-6H2
InChIKeyPTGKTVQHVPOFAL-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.58
Rot. Bonds4

About 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane

1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane (PubChem CID 69327117) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane.

Molecular Properties

Compound Name1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane
PubChem CID69327117
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane
SMILESC1CCCCC1.O=C(O)C1(CO)C=CC(CO)(C(=O)O)C=C1
InChIInChI=1S/C10H12O6.C6H12/c11-5-9(7(13)14)1-2-10(6-12,4-3-9)8(15)16;1-2-4-6-5-3-1/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16);1-6H2
InChIKeyPTGKTVQHVPOFAL-UHFFFAOYSA-N
XLogP1.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane?
The IUPAC name of 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane (CID 69327117) is 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane.
What is the SMILES notation for 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane?
The canonical SMILES for 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane is C1CCCCC1.O=C(O)C1(CO)C=CC(CO)(C(=O)O)C=C1.
What is the InChIKey of 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane?
The InChIKey is PTGKTVQHVPOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6.C6H12/c11-5-9(7(13)14)1-2-10(6-12,4-3-9)8(15)16;1-2-4-6-5-3-1/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16);1-6H2.
What are the key properties of 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane?
1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane has a molecular weight of 312.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(hydroxymethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid;cyclohexane is sourced from PubChem (CID 69327117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).