3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione

C15H22O3 — CID 69498627

IUPAC3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCOC1=C(C(C)C)C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C15H22O3/c1-6-7-18-12-8-11(9(2)3)14(16)15(17)13(12)10(4)5/h8-10H,6-7H2,1-5H3
InChIKeySUMYVMWZNDWWBG-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds5

About 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione

3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 69498627) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione
PubChem CID69498627
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCOC1=C(C(C)C)C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C15H22O3/c1-6-7-18-12-8-11(9(2)3)14(16)15(17)13(12)10(4)5/h8-10H,6-7H2,1-5H3
InChIKeySUMYVMWZNDWWBG-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione (CID 69498627) is 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione is CCCOC1=C(C(C)C)C(=O)C(=O)C(C(C)C)=C1.
What is the InChIKey of 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is SUMYVMWZNDWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-7-18-12-8-11(9(2)3)14(16)15(17)13(12)10(4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione?
3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 250.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 69498627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).