(E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane

C22H34O — CID 142026201

IUPAC(E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane
SMILESC/C=C/C.C=CCC(C)c1ccc(C(C)=C=O)cc1C.CCC
InChIInChI=1S/C15H18O.C4H8.C3H8/c1-5-6-11(2)15-8-7-14(9-12(15)3)13(4)10-16;1-3-4-2;1-3-2/h5,7-9,11H,1,6H2,2-4H3;3-4H,1-2H3;3H2,1-2H3/b;4-3+;
InChIKeyPDWDTFQFXZPDHN-ITDJAWRYSA-N
MW314.51 g/mol
LogP6.91
Rot. Bonds4

About (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane

(E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane (PubChem CID 142026201) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane.

Molecular Properties

Compound Name(E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane
PubChem CID142026201
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane
SMILESC/C=C/C.C=CCC(C)c1ccc(C(C)=C=O)cc1C.CCC
InChIInChI=1S/C15H18O.C4H8.C3H8/c1-5-6-11(2)15-8-7-14(9-12(15)3)13(4)10-16;1-3-4-2;1-3-2/h5,7-9,11H,1,6H2,2-4H3;3-4H,1-2H3;3H2,1-2H3/b;4-3+;
InChIKeyPDWDTFQFXZPDHN-ITDJAWRYSA-N
XLogP6.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butan-2-yl-3-methylphenyl)-methyliodanuidylmethanone
CID 165142649
1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene
CID 123838799
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
N-ethyl-3-methyl-4-propan-2-ylbenzamide
CID 58969990
3-methyl-4-propan-2-ylbenzohydrazide
CID 130427973
2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene
CID 11275435
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
3-methyl-N,4-di(propan-2-yl)benzamide
CID 59515405
3-hydroxy-4-methyl-N-pent-4-en-2-ylbenzamide
CID 115993829
1-[(Z)-hex-4-en-2-yl]-2-methyl-4-propoxybenzene
CID 83936914
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
1-(4-chloro-2-methylphenyl)but-3-en-1-ol
CID 2757691

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane?
The IUPAC name of (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane (CID 142026201) is (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane.
What is the SMILES notation for (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane?
The canonical SMILES for (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane is C/C=C/C.C=CCC(C)c1ccc(C(C)=C=O)cc1C.CCC.
What is the InChIKey of (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane?
The InChIKey is PDWDTFQFXZPDHN-ITDJAWRYSA-N. The full InChI is InChI=1S/C15H18O.C4H8.C3H8/c1-5-6-11(2)15-8-7-14(9-12(15)3)13(4)10-16;1-3-4-2;1-3-2/h5,7-9,11H,1,6H2,2-4H3;3-4H,1-2H3;3H2,1-2H3/b;4-3+;.
What are the key properties of (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane?
(E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane has a molecular weight of 314.51 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;2-(3-methyl-4-pent-4-en-2-ylphenyl)prop-1-en-1-one;propane is sourced from PubChem (CID 142026201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).