2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one

C13H22O5 — CID 118674604

IUPAC2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC(C)C)C(C)CC1=O
InChIInChI=1S/C13H22O5/c1-8(2)18-13(17-6)9(3)7-10(14)11(15-4)12(13)16-5/h8-9H,7H2,1-6H3
InChIKeyYZERGQWUUSPWMJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.87
Rot. Bonds5

About 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one

2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one (PubChem CID 118674604) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one
PubChem CID118674604
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC(C)C)C(C)CC1=O
InChIInChI=1S/C13H22O5/c1-8(2)18-13(17-6)9(3)7-10(14)11(15-4)12(13)16-5/h8-9H,7H2,1-6H3
InChIKeyYZERGQWUUSPWMJ-UHFFFAOYSA-N
XLogP1.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one?
The IUPAC name of 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one (CID 118674604) is 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one.
What is the SMILES notation for 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one?
The canonical SMILES for 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one is COC1=C(OC)C(OC)(OC(C)C)C(C)CC1=O.
What is the InChIKey of 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one?
The InChIKey is YZERGQWUUSPWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-8(2)18-13(17-6)9(3)7-10(14)11(15-4)12(13)16-5/h8-9H,7H2,1-6H3.
What are the key properties of 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one?
2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one has a molecular weight of 258.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one is sourced from PubChem (CID 118674604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).