1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone

C13H22O3 — CID 118983597

IUPAC1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone
SMILESCCCOC1CC(C)C(C(C)=O)=CC1OC
InChIInChI=1S/C13H22O3/c1-5-6-16-13-7-9(2)11(10(3)14)8-12(13)15-4/h8-9,12-13H,5-7H2,1-4H3
InChIKeyNLYDHYXSWQGYFF-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.35
Rot. Bonds5

About 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone

1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone (PubChem CID 118983597) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone
PubChem CID118983597
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone
SMILESCCCOC1CC(C)C(C(C)=O)=CC1OC
InChIInChI=1S/C13H22O3/c1-5-6-16-13-7-9(2)11(10(3)14)8-12(13)15-4/h8-9,12-13H,5-7H2,1-4H3
InChIKeyNLYDHYXSWQGYFF-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone?
The IUPAC name of 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone (CID 118983597) is 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone?
The canonical SMILES for 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone is CCCOC1CC(C)C(C(C)=O)=CC1OC.
What is the InChIKey of 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone?
The InChIKey is NLYDHYXSWQGYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-16-13-7-9(2)11(10(3)14)8-12(13)15-4/h8-9,12-13H,5-7H2,1-4H3.
What are the key properties of 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone?
1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone has a molecular weight of 226.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-6-methyl-4-propoxycyclohexen-1-yl)ethanone is sourced from PubChem (CID 118983597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).