4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one

C14H22O3 — CID 21023533

IUPAC4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one
SMILESCOC1=CC(C(C)CC(C)=O)C(OC)=CC1C
InChIInChI=1S/C14H22O3/c1-9(6-11(3)15)12-8-13(16-4)10(2)7-14(12)17-5/h7-10,12H,6H2,1-5H3
InChIKeyZKHZCNSZSVWDEQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.93
Rot. Bonds5

About 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one

4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one (PubChem CID 21023533) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one.

Molecular Properties

Compound Name4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one
PubChem CID21023533
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one
SMILESCOC1=CC(C(C)CC(C)=O)C(OC)=CC1C
InChIInChI=1S/C14H22O3/c1-9(6-11(3)15)12-8-13(16-4)10(2)7-14(12)17-5/h7-10,12H,6H2,1-5H3
InChIKeyZKHZCNSZSVWDEQ-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
The IUPAC name of 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one (CID 21023533) is 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one.
What is the SMILES notation for 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
The canonical SMILES for 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one is COC1=CC(C(C)CC(C)=O)C(OC)=CC1C.
What is the InChIKey of 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
The InChIKey is ZKHZCNSZSVWDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(6-11(3)15)12-8-13(16-4)10(2)7-14(12)17-5/h7-10,12H,6H2,1-5H3.
What are the key properties of 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxy-4-methylcyclohexa-2,5-dien-1-yl)pentan-2-one is sourced from PubChem (CID 21023533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).