(3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C10H11ClO3 — CID 13400954

IUPAC(3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Cl)C=C(C)C1=O
InChIInChI=1S/C10H11ClO3/c1-6-4-8(11)5-10(3,9(6)13)14-7(2)12/h4-5H,1-3H3
InChIKeyXSMKDDJXXHXPJB-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.96
Rot. Bonds1

About (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 13400954) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID13400954
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name(3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Cl)C=C(C)C1=O
InChIInChI=1S/C10H11ClO3/c1-6-4-8(11)5-10(3,9(6)13)14-7(2)12/h4-5H,1-3H3
InChIKeyXSMKDDJXXHXPJB-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
(3-Bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400955
(3,5-Dichloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400957
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068
1,2,4-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 247777
(1,3,4,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121001965

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 13400954) is (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(Cl)C=C(C)C1=O.
What is the InChIKey of (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is XSMKDDJXXHXPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-6-4-8(11)5-10(3,9(6)13)14-7(2)12/h4-5H,1-3H3.
What are the key properties of (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 214.65 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 13400954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).