(1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate

C8H11Cl3O2 — CID 12742784

IUPAC(1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate
SMILESCC(=O)OC(C=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-5(2)4-7(8(9,10)11)13-6(3)12/h4,7H,1-3H3
InChIKeyYSLRNSJUAJXAPT-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.25
Rot. Bonds2

About (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate

(1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate (PubChem CID 12742784) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate
PubChem CID12742784
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name(1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate
SMILESCC(=O)OC(C=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-5(2)4-7(8(9,10)11)13-6(3)12/h4,7H,1-3H3
InChIKeyYSLRNSJUAJXAPT-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

(2,2-Dichloro-1,1,1-trifluoro-5-methylhex-4-en-3-yl) acetate
CID 13937989
[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 12538455
1,3-Dimethyl-2-butenyl acetate
CID 13459328
(R)-1-trichloromethyl-3-methyl-2-butenyl acetoacetate
CID 12525204
[(E)-3-methylpent-3-en-2-yl] acetate
CID 10441797
[(2R)-4-methylpent-3-en-2-yl] acetate
CID 102096445
4-Methyl-1-(1,1,1-trichloromethyl)but-2-enyl acetate
CID 3017388
Einecs 263-980-0
CID 6365582
[(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate
CID 10558987
[(Z)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 133682233
1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate
CID 10892494
1-Trichloromethyl-3-methyl-2-butenyl acetoacetate
CID 12525203

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate?
The IUPAC name of (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate (CID 12742784) is (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate.
What is the SMILES notation for (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate?
The canonical SMILES for (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate is CC(=O)OC(C=C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate?
The InChIKey is YSLRNSJUAJXAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-5(2)4-7(8(9,10)11)13-6(3)12/h4,7H,1-3H3.
What are the key properties of (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate?
(1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate has a molecular weight of 245.53 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-4-methylpent-3-en-2-yl) acetate is sourced from PubChem (CID 12742784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).