[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate

C8H11Cl3O2 — CID 15607263

IUPAC[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate
SMILESC=C(C)C[C@@H](OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-5(2)4-7(8(9,10)11)13-6(3)12/h7H,1,4H2,2-3H3/t7-/m1/s1
InChIKeyZFIHZJPVRVOBFF-SSDOTTSWSA-N
MW245.53 g/mol
LogP3.25
Rot. Bonds3

About [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate

[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate (PubChem CID 15607263) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate
PubChem CID15607263
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate
SMILESC=C(C)C[C@@H](OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-5(2)4-7(8(9,10)11)13-6(3)12/h7H,1,4H2,2-3H3/t7-/m1/s1
InChIKeyZFIHZJPVRVOBFF-SSDOTTSWSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-1,1,1-trichloropent-4-en-2-yl) acetate
CID 13238527
acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol
CID 71354312
ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate
CID 134941175
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
2-chloro-2,5-dimethylhex-5-en-3-ol
CID 18920966
5-acetyloxy-5-chloro-2-methylidenepentanoic acid
CID 54225361
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
(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
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate?
The IUPAC name of [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate (CID 15607263) is [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate.
What is the SMILES notation for [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate?
The canonical SMILES for [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate is C=C(C)C[C@@H](OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate?
The InChIKey is ZFIHZJPVRVOBFF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-5(2)4-7(8(9,10)11)13-6(3)12/h7H,1,4H2,2-3H3/t7-/m1/s1.
What are the key properties of [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate?
[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate has a molecular weight of 245.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate is sourced from PubChem (CID 15607263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).