5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one

C12H18O3 — CID 171616625

IUPAC5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=CC(=O)C(O)C(O)=C1CCC
InChIInChI=1S/C12H18O3/c1-3-5-8-7-10(13)12(15)11(14)9(8)6-4-2/h7,12,14-15H,3-6H2,1-2H3
InChIKeyVVEWOPDNENZNOT-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds4

About 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one

5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one (PubChem CID 171616625) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one
PubChem CID171616625
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=CC(=O)C(O)C(O)=C1CCC
InChIInChI=1S/C12H18O3/c1-3-5-8-7-10(13)12(15)11(14)9(8)6-4-2/h7,12,14-15H,3-6H2,1-2H3
InChIKeyVVEWOPDNENZNOT-UHFFFAOYSA-N
XLogP2.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one (CID 171616625) is 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one is CCCC1=CC(=O)C(O)C(O)=C1CCC.
What is the InChIKey of 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one?
The InChIKey is VVEWOPDNENZNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-8-7-10(13)12(15)11(14)9(8)6-4-2/h7,12,14-15H,3-6H2,1-2H3.
What are the key properties of 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one?
5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3,4-dipropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 171616625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).