1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene

C14H17Cl3O — CID 71373306

IUPAC1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene
SMILESC=C(CC(Cl)(Cl)Cl)c1ccc(OCCCC)cc1
InChIInChI=1S/C14H17Cl3O/c1-3-4-9-18-13-7-5-12(6-8-13)11(2)10-14(15,16)17/h5-8H,2-4,9-10H2,1H3
InChIKeyDKBKEVKUKHMDPI-UHFFFAOYSA-N
MW307.65 g/mol
LogP5.64
Rot. Bonds6

About 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene

1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene (PubChem CID 71373306) has the molecular formula C14H17Cl3O and a molecular weight of 307.65 g/mol. Its IUPAC name is 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene
PubChem CID71373306
Molecular FormulaC14H17Cl3O
Molecular Weight307.65 g/mol
Exact Mass306.03
IUPAC Name1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene
SMILESC=C(CC(Cl)(Cl)Cl)c1ccc(OCCCC)cc1
InChIInChI=1S/C14H17Cl3O/c1-3-4-9-18-13-7-5-12(6-8-13)11(2)10-14(15,16)17/h5-8H,2-4,9-10H2,1H3
InChIKeyDKBKEVKUKHMDPI-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.65
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene?
The IUPAC name of 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene (CID 71373306) is 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene.
What is the SMILES notation for 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene?
The canonical SMILES for 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene is C=C(CC(Cl)(Cl)Cl)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene?
The InChIKey is DKBKEVKUKHMDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3O/c1-3-4-9-18-13-7-5-12(6-8-13)11(2)10-14(15,16)17/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene?
1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene has a molecular weight of 307.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene is sourced from PubChem (CID 71373306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).