4-prop-2-enoxy-3,5-dipropylbenzoyl chloride

C16H21ClO2 — CID 125469452

IUPAC4-prop-2-enoxy-3,5-dipropylbenzoyl chloride
SMILESC=CCOc1c(CCC)cc(C(=O)Cl)cc1CCC
InChIInChI=1S/C16H21ClO2/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)19-9-6-3/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyWWTJETZTBCWBMT-UHFFFAOYSA-N
MW280.79 g/mol
LogP4.54
Rot. Bonds8

About 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride

4-prop-2-enoxy-3,5-dipropylbenzoyl chloride (PubChem CID 125469452) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride.

Molecular Properties

Compound Name4-prop-2-enoxy-3,5-dipropylbenzoyl chloride
PubChem CID125469452
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name4-prop-2-enoxy-3,5-dipropylbenzoyl chloride
SMILESC=CCOc1c(CCC)cc(C(=O)Cl)cc1CCC
InChIInChI=1S/C16H21ClO2/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)19-9-6-3/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyWWTJETZTBCWBMT-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride?
The IUPAC name of 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride (CID 125469452) is 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride.
What is the SMILES notation for 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride?
The canonical SMILES for 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride is C=CCOc1c(CCC)cc(C(=O)Cl)cc1CCC.
What is the InChIKey of 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride?
The InChIKey is WWTJETZTBCWBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)19-9-6-3/h6,10-11H,3-5,7-9H2,1-2H3.
What are the key properties of 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride?
4-prop-2-enoxy-3,5-dipropylbenzoyl chloride has a molecular weight of 280.79 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxy-3,5-dipropylbenzoyl chloride is sourced from PubChem (CID 125469452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).