1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H10O4 — CID 150060430

IUPAC1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(O)=CC(O)(C=O)C1
InChIInChI=1S/C8H10O4/c1-12-7-2-6(10)3-8(11,4-7)5-9/h2-3,5,10-11H,4H2,1H3
InChIKeyDNEIYPBYVIGQKM-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.29
Rot. Bonds2

About 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde

1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 150060430) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID150060430
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(O)=CC(O)(C=O)C1
InChIInChI=1S/C8H10O4/c1-12-7-2-6(10)3-8(11,4-7)5-9/h2-3,5,10-11H,4H2,1H3
InChIKeyDNEIYPBYVIGQKM-UHFFFAOYSA-N
XLogP0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.29
H-Bond Donors ≤ 52
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-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 150060430) is 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(O)=CC(O)(C=O)C1.
What is the InChIKey of 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is DNEIYPBYVIGQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7-2-6(10)3-8(11,4-7)5-9/h2-3,5,10-11H,4H2,1H3.
What are the key properties of 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde?
1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 170.16 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-5-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 150060430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).