(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate

C11H10Cl4O2 — CID 91698591

IUPAC(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl4O2/c1-5(2)3-8(16)17-11-7(13)4-6(12)9(14)10(11)15/h4-5H,3H2,1-2H3
InChIKeyFGPHMRAXOBSQAS-UHFFFAOYSA-N
MW316.01 g/mol
LogP5.25
Rot. Bonds3

About (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate

(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate (PubChem CID 91698591) has the molecular formula C11H10Cl4O2 and a molecular weight of 316.01 g/mol. Its IUPAC name is (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate.

Molecular Properties

Compound Name(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate
PubChem CID91698591
Molecular FormulaC11H10Cl4O2
Molecular Weight316.01 g/mol
Exact Mass313.94
IUPAC Name(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl4O2/c1-5(2)3-8(16)17-11-7(13)4-6(12)9(14)10(11)15/h4-5H,3H2,1-2H3
InChIKeyFGPHMRAXOBSQAS-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.01
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90031619
bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91742133
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate
CID 91698125
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
CID 95559504
(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate
CID 91700579
[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
CID 56628550
ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate
CID 105349620
[2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate
CID 175346155
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-[(3-methyl-3-propan-2-ylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273071

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate?
The IUPAC name of (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate (CID 91698591) is (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate.
What is the SMILES notation for (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate?
The canonical SMILES for (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate is CC(C)CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate?
The InChIKey is FGPHMRAXOBSQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl4O2/c1-5(2)3-8(16)17-11-7(13)4-6(12)9(14)10(11)15/h4-5H,3H2,1-2H3.
What are the key properties of (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate?
(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate has a molecular weight of 316.01 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrachlorophenyl) 3-methylbutanoate is sourced from PubChem (CID 91698591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).