2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione

C11H14O4 — CID 44631010

IUPAC2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C11H14O4/c1-2-3-4-5-7-10(14)8(12)6-9(13)11(7)15/h6,12,15H,2-5H2,1H3
InChIKeyHPGCODPPZPKVIC-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.97
Rot. Bonds4

About 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 44631010) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID44631010
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C11H14O4/c1-2-3-4-5-7-10(14)8(12)6-9(13)11(7)15/h6,12,15H,2-5H2,1H3
InChIKeyHPGCODPPZPKVIC-UHFFFAOYSA-N
XLogP1.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione (CID 44631010) is 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HPGCODPPZPKVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-3-4-5-7-10(14)8(12)6-9(13)11(7)15/h6,12,15H,2-5H2,1H3.
What are the key properties of 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 210.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 44631010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).