5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde

C9H8O4 — CID 175513369

IUPAC5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde
SMILESO=CC1=CC(O)(C=O)CC(C=O)=C1
InChIInChI=1S/C9H8O4/c10-4-7-1-8(5-11)3-9(13,2-7)6-12/h1-2,4-6,13H,3H2
InChIKeySCMMSTMSYATXLN-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.43
Rot. Bonds3

About 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde

5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde (PubChem CID 175513369) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde.

Molecular Properties

Compound Name5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde
PubChem CID175513369
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde
SMILESO=CC1=CC(O)(C=O)CC(C=O)=C1
InChIInChI=1S/C9H8O4/c10-4-7-1-8(5-11)3-9(13,2-7)6-12/h1-2,4-6,13H,3H2
InChIKeySCMMSTMSYATXLN-UHFFFAOYSA-N
XLogP-0.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxycyclohexa-1,5-diene-1,4-dicarbaldehyde
CID 141496247
cyclohepta-1,3,5-triene-1,3-dicarbaldehyde
CID 142377844
1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate
CID 88824641
1-hydroxy-4-methylcyclohexa-2,4-diene-1,2-dicarbaldehyde
CID 150206567
1,3,5-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 22625121
methyl 3-formylcyclobut-2-ene-1-carboxylate
CID 171034915
3,5,5-trimethylcyclohexene-1-carbaldehyde
CID 11084067
methyl 1-(4-formylphenoxy)cyclopropane-1-carboxylate
CID 97034337
1,3,5-trihydroxycyclohex-4-ene-1,2,3-tricarbaldehyde
CID 175477433
7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde
CID 140662479
(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde
CID 129020941
methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742

Frequently Asked Questions

What is the IUPAC name of 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde?
The IUPAC name of 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde (CID 175513369) is 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde.
What is the SMILES notation for 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde?
The canonical SMILES for 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde is O=CC1=CC(O)(C=O)CC(C=O)=C1.
What is the InChIKey of 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde?
The InChIKey is SCMMSTMSYATXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-4-7-1-8(5-11)3-9(13,2-7)6-12/h1-2,4-6,13H,3H2.
What are the key properties of 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde?
5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde has a molecular weight of 180.16 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxycyclohexa-1,3-diene-1,3,5-tricarbaldehyde is sourced from PubChem (CID 175513369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).