acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium

C37H46O5Pd — CID 158572483

IUPACacetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium
SMILESC=CCCc1cccc(CC)c1.CC(=O)O.CC(=O)O.CCc1cccc(CC/C=C/c2ccc3c(c2)C(=O)CC3)c1.[Pd]
InChIInChI=1S/C21H22O.C12H16.2C2H4O2.Pd/c1-2-16-8-5-9-17(14-16)6-3-4-7-18-10-11-19-12-13-21(22)20(19)15-18;1-3-5-7-12-9-6-8-11(4-2)10-12;2*1-2(3)4;/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3;3,6,8-10H,1,4-5,7H2,2H3;2*1H3,(H,3,4);/b7-4+;;;;
InChIKeyDLWWSUYSRHZDTH-UKTVGUFOSA-N
MW677.19 g/mol
LogP8.57
Rot. Bonds9

About acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium

acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium (PubChem CID 158572483) has the molecular formula C37H46O5Pd and a molecular weight of 677.19 g/mol. Its IUPAC name is acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium.

Molecular Properties

Compound Nameacetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium
PubChem CID158572483
Molecular FormulaC37H46O5Pd
Molecular Weight677.19 g/mol
Exact Mass676.24
IUPAC Nameacetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium
SMILESC=CCCc1cccc(CC)c1.CC(=O)O.CC(=O)O.CCc1cccc(CC/C=C/c2ccc3c(c2)C(=O)CC3)c1.[Pd]
InChIInChI=1S/C21H22O.C12H16.2C2H4O2.Pd/c1-2-16-8-5-9-17(14-16)6-3-4-7-18-10-11-19-12-13-21(22)20(19)15-18;1-3-5-7-12-9-6-8-11(4-2)10-12;2*1-2(3)4;/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3;3,6,8-10H,1,4-5,7H2,2H3;2*1H3,(H,3,4);/b7-4+;;;;
InChIKeyDLWWSUYSRHZDTH-UKTVGUFOSA-N
XLogP8.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.19
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium 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

6-[4-(3-acetylphenyl)but-1-enyl]-2,3-dihydroinden-1-one
CID 151766325
6-(4-hydroxybut-1-enyl)-2,3-dihydroinden-1-one
CID 170476722
6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one
CID 151176970
6-[4-(2-acetylphenyl)but-1-enyl]-2,3-dihydroinden-1-one
CID 139329781
6-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one
CID 155211404
7-[(E)-4-(4-ethylphenyl)but-1-enyl]-2,3-dihydrochromen-4-one
CID 139329746
5-[(E)-4-(4-ethylphenyl)but-1-enyl]-1-benzofuran-3-one
CID 139329778
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
but-1-enylbenzene;but-3-enylbenzene
CID 161099431
1-but-3-enyl-3-ethylsulfonylbenzene
CID 83926604
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium?
The IUPAC name of acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium (CID 158572483) is acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium.
What is the SMILES notation for acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium?
The canonical SMILES for acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium is C=CCCc1cccc(CC)c1.CC(=O)O.CC(=O)O.CCc1cccc(CC/C=C/c2ccc3c(c2)C(=O)CC3)c1.[Pd].
What is the InChIKey of acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium?
The InChIKey is DLWWSUYSRHZDTH-UKTVGUFOSA-N. The full InChI is InChI=1S/C21H22O.C12H16.2C2H4O2.Pd/c1-2-16-8-5-9-17(14-16)6-3-4-7-18-10-11-19-12-13-21(22)20(19)15-18;1-3-5-7-12-9-6-8-11(4-2)10-12;2*1-2(3)4;/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3;3,6,8-10H,1,4-5,7H2,2H3;2*1H3,(H,3,4);/b7-4+;;;;.
What are the key properties of acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium?
acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium has a molecular weight of 677.19 g/mol, XLogP of 8.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-but-3-enyl-3-ethylbenzene;6-[(E)-4-(3-ethylphenyl)but-1-enyl]-2,3-dihydroinden-1-one;palladium is sourced from PubChem (CID 158572483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).