1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione

C17H18O5 — CID 175516685

IUPAC1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione
SMILESCC1(O)C=CC=CC1C(=O)C(=O)C(=O)C1C=CC=CC1(C)O
InChIInChI=1S/C17H18O5/c1-16(21)9-5-3-7-11(16)13(18)15(20)14(19)12-8-4-6-10-17(12,2)22/h3-12,21-22H,1-2H3
InChIKeyPZJMYTPVWHIXCN-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.68
Rot. Bonds4

About 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione

1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione (PubChem CID 175516685) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione.

Molecular Properties

Compound Name1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione
PubChem CID175516685
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione
SMILESCC1(O)C=CC=CC1C(=O)C(=O)C(=O)C1C=CC=CC1(C)O
InChIInChI=1S/C17H18O5/c1-16(21)9-5-3-7-11(16)13(18)15(20)14(19)12-8-4-6-10-17(12,2)22/h3-12,21-22H,1-2H3
InChIKeyPZJMYTPVWHIXCN-UHFFFAOYSA-N
XLogP0.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione?
The IUPAC name of 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione (CID 175516685) is 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione.
What is the SMILES notation for 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione?
The canonical SMILES for 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione is CC1(O)C=CC=CC1C(=O)C(=O)C(=O)C1C=CC=CC1(C)O.
What is the InChIKey of 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione?
The InChIKey is PZJMYTPVWHIXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-16(21)9-5-3-7-11(16)13(18)15(20)14(19)12-8-4-6-10-17(12,2)22/h3-12,21-22H,1-2H3.
What are the key properties of 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione?
1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione has a molecular weight of 302.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione is sourced from PubChem (CID 175516685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).