1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone

C13H22O4 — CID 121263514

IUPAC1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone
SMILESCOC1CC(C(C)=O)=CC(OC(C)C)C1OC
InChIInChI=1S/C13H22O4/c1-8(2)17-12-7-10(9(3)14)6-11(15-4)13(12)16-5/h7-8,11-13H,6H2,1-5H3
InChIKeyNKFXBDKTYJMDPN-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.73
Rot. Bonds5

About 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone

1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone (PubChem CID 121263514) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone
PubChem CID121263514
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone
SMILESCOC1CC(C(C)=O)=CC(OC(C)C)C1OC
InChIInChI=1S/C13H22O4/c1-8(2)17-12-7-10(9(3)14)6-11(15-4)13(12)16-5/h7-8,11-13H,6H2,1-5H3
InChIKeyNKFXBDKTYJMDPN-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone?
The IUPAC name of 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone (CID 121263514) is 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone?
The canonical SMILES for 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone is COC1CC(C(C)=O)=CC(OC(C)C)C1OC.
What is the InChIKey of 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone?
The InChIKey is NKFXBDKTYJMDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8(2)17-12-7-10(9(3)14)6-11(15-4)13(12)16-5/h7-8,11-13H,6H2,1-5H3.
What are the key properties of 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone?
1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone has a molecular weight of 242.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone is sourced from PubChem (CID 121263514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).