(E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one

C17H24O3 — CID 135076582

IUPAC(E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one
SMILESCCCOC(OCCC)C(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C17H24O3/c1-4-12-19-17(20-13-5-2)16(18)11-10-15-8-6-14(3)7-9-15/h6-11,17H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyCDONGVQJKLSJIU-ZHACJKMWSA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds9

About (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one

(E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one (PubChem CID 135076582) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one
PubChem CID135076582
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one
SMILESCCCOC(OCCC)C(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C17H24O3/c1-4-12-19-17(20-13-5-2)16(18)11-10-15-8-6-14(3)7-9-15/h6-11,17H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyCDONGVQJKLSJIU-ZHACJKMWSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one?
The IUPAC name of (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one (CID 135076582) is (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one?
The canonical SMILES for (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one is CCCOC(OCCC)C(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one?
The InChIKey is CDONGVQJKLSJIU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-12-19-17(20-13-5-2)16(18)11-10-15-8-6-14(3)7-9-15/h6-11,17H,4-5,12-13H2,1-3H3/b11-10+.
What are the key properties of (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one?
(E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylphenyl)-1,1-dipropoxybut-3-en-2-one is sourced from PubChem (CID 135076582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).