5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one

C8H11ClO2 — CID 59254193

IUPAC5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one
SMILESCC1=C(Cl)C(=O)OC(C)C1C
InChIInChI=1S/C8H11ClO2/c1-4-5(2)7(9)8(10)11-6(4)3/h4,6H,1-3H3
InChIKeyAKYBWGVQSAGFAH-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.08
Rot. Bonds

About 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one

5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one (PubChem CID 59254193) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one
PubChem CID59254193
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one
SMILESCC1=C(Cl)C(=O)OC(C)C1C
InChIInChI=1S/C8H11ClO2/c1-4-5(2)7(9)8(10)11-6(4)3/h4,6H,1-3H3
InChIKeyAKYBWGVQSAGFAH-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one (CID 59254193) is 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one is CC1=C(Cl)C(=O)OC(C)C1C.
What is the InChIKey of 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one?
The InChIKey is AKYBWGVQSAGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-4-5(2)7(9)8(10)11-6(4)3/h4,6H,1-3H3.
What are the key properties of 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one?
5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one has a molecular weight of 174.63 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3,4-trimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 59254193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).