(6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate

C10H11ClO4 — CID 70371122

IUPAC(6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1C=CC=CC1(Cl)OC(C)=O
InChIInChI=1S/C10H11ClO4/c1-7(12)14-9-5-3-4-6-10(9,11)15-8(2)13/h3-6,9H,1-2H3
InChIKeyWLXJBMVXVKXHBA-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.54
Rot. Bonds2

About (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate

(6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 70371122) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate
PubChem CID70371122
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name(6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1C=CC=CC1(Cl)OC(C)=O
InChIInChI=1S/C10H11ClO4/c1-7(12)14-9-5-3-4-6-10(9,11)15-8(2)13/h3-6,9H,1-2H3
InChIKeyWLXJBMVXVKXHBA-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate (CID 70371122) is (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1C=CC=CC1(Cl)OC(C)=O.
What is the InChIKey of (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is WLXJBMVXVKXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4/c1-7(12)14-9-5-3-4-6-10(9,11)15-8(2)13/h3-6,9H,1-2H3.
What are the key properties of (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate?
(6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 230.65 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 70371122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).