4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid

C19H21Cl3O3 — CID 57350755

IUPAC4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid
SMILESCC1(C)C2CC=C(CCC(Oc3cc(Cl)c(Cl)cc3Cl)C(=O)O)C1C2
InChIInChI=1S/C19H21Cl3O3/c1-19(2)11-5-3-10(12(19)7-11)4-6-16(18(23)24)25-17-9-14(21)13(20)8-15(17)22/h3,8-9,11-12,16H,4-7H2,1-2H3,(H,23,24)
InChIKeyFNBNZNDAUCHYAS-UHFFFAOYSA-N
MW403.73 g/mol
LogP6.25
Rot. Bonds6

About 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid

4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid (PubChem CID 57350755) has the molecular formula C19H21Cl3O3 and a molecular weight of 403.73 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid.

Molecular Properties

Compound Name4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid
PubChem CID57350755
Molecular FormulaC19H21Cl3O3
Molecular Weight403.73 g/mol
Exact Mass402.06
IUPAC Name4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid
SMILESCC1(C)C2CC=C(CCC(Oc3cc(Cl)c(Cl)cc3Cl)C(=O)O)C1C2
InChIInChI=1S/C19H21Cl3O3/c1-19(2)11-5-3-10(12(19)7-11)4-6-16(18(23)24)25-17-9-14(21)13(20)8-15(17)22/h3,8-9,11-12,16H,4-7H2,1-2H3,(H,23,24)
InChIKeyFNBNZNDAUCHYAS-UHFFFAOYSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.73
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid?
The IUPAC name of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid (CID 57350755) is 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid.
What is the SMILES notation for 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid?
The canonical SMILES for 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid is CC1(C)C2CC=C(CCC(Oc3cc(Cl)c(Cl)cc3Cl)C(=O)O)C1C2.
What is the InChIKey of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid?
The InChIKey is FNBNZNDAUCHYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3O3/c1-19(2)11-5-3-10(12(19)7-11)4-6-16(18(23)24)25-17-9-14(21)13(20)8-15(17)22/h3,8-9,11-12,16H,4-7H2,1-2H3,(H,23,24).
What are the key properties of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid?
4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid has a molecular weight of 403.73 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(2,4,5-trichlorophenoxy)butanoic acid is sourced from PubChem (CID 57350755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).