(4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate

C9H11Cl3O4 — CID 13238527

IUPAC(4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate
SMILESC=C(CC(OC(C)=O)C(Cl)(Cl)Cl)OC(C)=O
InChIInChI=1S/C9H11Cl3O4/c1-5(15-6(2)13)4-8(9(10,11)12)16-7(3)14/h8H,1,4H2,2-3H3
InChIKeyYCMUDJCPOGOQKF-UHFFFAOYSA-N
MW289.54 g/mol
LogP2.76
Rot. Bonds4

About (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate

(4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate (PubChem CID 13238527) has the molecular formula C9H11Cl3O4 and a molecular weight of 289.54 g/mol. Its IUPAC name is (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate
PubChem CID13238527
Molecular FormulaC9H11Cl3O4
Molecular Weight289.54 g/mol
Exact Mass287.97
IUPAC Name(4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate
SMILESC=C(CC(OC(C)=O)C(Cl)(Cl)Cl)OC(C)=O
InChIInChI=1S/C9H11Cl3O4/c1-5(15-6(2)13)4-8(9(10,11)12)16-7(3)14/h8H,1,4H2,2-3H3
InChIKeyYCMUDJCPOGOQKF-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate
CID 15607263
penta-1,4-dien-2-yl acetate
CID 87522021
acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol
CID 71354312
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
5-acetyloxy-5-chloro-2-methylidenepentanoic acid
CID 54225361
[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate
CID 102139753
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
CID 21451125
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
acetyl acetate;1,2-dichloroethane
CID 161071038
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate?
The IUPAC name of (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate (CID 13238527) is (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate.
What is the SMILES notation for (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate?
The canonical SMILES for (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate is C=C(CC(OC(C)=O)C(Cl)(Cl)Cl)OC(C)=O.
What is the InChIKey of (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate?
The InChIKey is YCMUDJCPOGOQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3O4/c1-5(15-6(2)13)4-8(9(10,11)12)16-7(3)14/h8H,1,4H2,2-3H3.
What are the key properties of (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate?
(4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate has a molecular weight of 289.54 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate is sourced from PubChem (CID 13238527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).