2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C9H10O4 — CID 18006464

IUPAC2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C9H10O4/c1-4(2)7-8(12)5(10)3-6(11)9(7)13/h3-4,10,13H,1-2H3
InChIKeyRNPDNVIAJWKEDI-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.05
Rot. Bonds1

About 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 18006464) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID18006464
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C9H10O4/c1-4(2)7-8(12)5(10)3-6(11)9(7)13/h3-4,10,13H,1-2H3
InChIKeyRNPDNVIAJWKEDI-UHFFFAOYSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 18006464) is 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione is CC(C)C1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RNPDNVIAJWKEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4(2)7-8(12)5(10)3-6(11)9(7)13/h3-4,10,13H,1-2H3.
What are the key properties of 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 182.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 18006464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).