1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one

C15H19ClO — CID 141322977

IUPAC1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1c(C)ccc(C(C)(C)Cl)c1CC
InChIInChI=1S/C15H19ClO/c1-6-11-12(15(4,5)16)9-8-10(3)14(11)13(17)7-2/h7-9H,2,6H2,1,3-5H3
InChIKeyIINCORZARDDSSG-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.40
Rot. Bonds4

About 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one

1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one (PubChem CID 141322977) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one
PubChem CID141322977
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1c(C)ccc(C(C)(C)Cl)c1CC
InChIInChI=1S/C15H19ClO/c1-6-11-12(15(4,5)16)9-8-10(3)14(11)13(17)7-2/h7-9H,2,6H2,1,3-5H3
InChIKeyIINCORZARDDSSG-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one (CID 141322977) is 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one is C=CC(=O)c1c(C)ccc(C(C)(C)Cl)c1CC.
What is the InChIKey of 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one?
The InChIKey is IINCORZARDDSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO/c1-6-11-12(15(4,5)16)9-8-10(3)14(11)13(17)7-2/h7-9H,2,6H2,1,3-5H3.
What are the key properties of 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one?
1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one has a molecular weight of 250.77 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 141322977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).