2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione

C13H16O4 — CID 143183685

IUPAC2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)CC(=O)COCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H16O4/c1-9(2)5-12(15)8-17-7-10-6-11(14)3-4-13(10)16/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyQIAATPNKFJZPDH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.25
Rot. Bonds6

About 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione

2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 143183685) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID143183685
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)CC(=O)COCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H16O4/c1-9(2)5-12(15)8-17-7-10-6-11(14)3-4-13(10)16/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyQIAATPNKFJZPDH-UHFFFAOYSA-N
XLogP1.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 122183889
1-Oxaspiro[4.5]deca-6,9-diene-3,8-dione
CID 101146423
3,6-di(propan-2-yl)-2H-pyran-5-one
CID 69879814
(3,7-Dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate
CID 143183679
(3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate
CID 143183684
6-propan-2-yl-2H-pyran-5-one
CID 149158933
1-(3,6-dihydro-2H-pyran-5-yl)-2-methylpropan-1-one
CID 169969677
6-(3,3-Dimethyl-2-oxobutyl)-2H-pyran-3(6H)-one
CID 71409914

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione (CID 143183685) is 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione is CC(C)CC(=O)COCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QIAATPNKFJZPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)5-12(15)8-17-7-10-6-11(14)3-4-13(10)16/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione?
2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 236.27 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-oxopentoxy)methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 143183685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).