1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate

C7H10O4 — CID 88824641

IUPAC1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate
SMILESO.O=CC1(O)C=CC=C(O)C1
InChIInChI=1S/C7H8O3.H2O/c8-5-7(10)3-1-2-6(9)4-7;/h1-3,5,9-10H,4H2;1H2
InChIKeyXACJKIUEJZESKT-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.51
Rot. Bonds1

About 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate

1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate (PubChem CID 88824641) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate.

Molecular Properties

Compound Name1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate
PubChem CID88824641
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate
SMILESO.O=CC1(O)C=CC=C(O)C1
InChIInChI=1S/C7H8O3.H2O/c8-5-7(10)3-1-2-6(9)4-7;/h1-3,5,9-10H,4H2;1H2
InChIKeyXACJKIUEJZESKT-UHFFFAOYSA-N
XLogP-0.51
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate?
The IUPAC name of 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate (CID 88824641) is 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate.
What is the SMILES notation for 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate?
The canonical SMILES for 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate is O.O=CC1(O)C=CC=C(O)C1.
What is the InChIKey of 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate?
The InChIKey is XACJKIUEJZESKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.H2O/c8-5-7(10)3-1-2-6(9)4-7;/h1-3,5,9-10H,4H2;1H2.
What are the key properties of 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate?
1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate has a molecular weight of 158.15 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde;hydrate is sourced from PubChem (CID 88824641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).