1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde

C7H8O4 — CID 86758840

IUPAC1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C=C(O)C=C(O)C1
InChIInChI=1S/C7H8O4/c8-4-7(11)2-5(9)1-6(10)3-7/h1-2,4,9-11H,3H2
InChIKeyCYXXZUZJYBGRBH-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.20
Rot. Bonds1

About 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde

1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 86758840) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID86758840
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C=C(O)C=C(O)C1
InChIInChI=1S/C7H8O4/c8-4-7(11)2-5(9)1-6(10)3-7/h1-2,4,9-11H,3H2
InChIKeyCYXXZUZJYBGRBH-UHFFFAOYSA-N
XLogP0.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 86758840) is 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde is O=CC1(O)C=C(O)C=C(O)C1.
What is the InChIKey of 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is CYXXZUZJYBGRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-4-7(11)2-5(9)1-6(10)3-7/h1-2,4,9-11H,3H2.
What are the key properties of 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde?
1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 156.14 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 86758840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).