3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione

C20H22O4 — CID 14375763

IUPAC3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C2=C(C)C(=O)C(=O)C(C(C)C)=C2)C=C(C(C)C)C(=O)C1=O
InChIInChI=1S/C20H22O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10H,1-6H3
InChIKeyOTCZINUTVRBSEL-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.09
Rot. Bonds3

About 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione

3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 14375763) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID14375763
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C2=C(C)C(=O)C(=O)C(C(C)C)=C2)C=C(C(C)C)C(=O)C1=O
InChIInChI=1S/C20H22O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10H,1-6H3
InChIKeyOTCZINUTVRBSEL-UHFFFAOYSA-N
XLogP3.09
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione (CID 14375763) is 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione is CC1=C(C2=C(C)C(=O)C(=O)C(C(C)C)=C2)C=C(C(C)C)C(=O)C1=O.
What is the InChIKey of 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is OTCZINUTVRBSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10H,1-6H3.
What are the key properties of 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 326.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14375763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).