1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)

C19H30OW — CID 158446686

IUPAC1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)
SMILES[CH2-]CC.[CH2-]CCCC(=O)c1ccc(CC(C)(C)C)cc1.[W+2]
InChIInChI=1S/C16H23O.C3H7.W/c1-5-6-7-15(17)14-10-8-13(9-11-14)12-16(2,3)4;1-3-2;/h8-11H,1,5-7,12H2,2-4H3;1,3H2,2H3;/q2*-1;+2
InChIKeyHDMADBANTBRTPD-UHFFFAOYSA-N
MW458.29 g/mol
LogP5.69
Rot. Bonds5

About 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)

1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+) (PubChem CID 158446686) has the molecular formula C19H30OW and a molecular weight of 458.29 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+).

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)
PubChem CID158446686
Molecular FormulaC19H30OW
Molecular Weight458.29 g/mol
Exact Mass458.18
IUPAC Name1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)
SMILES[CH2-]CC.[CH2-]CCCC(=O)c1ccc(CC(C)(C)C)cc1.[W+2]
InChIInChI=1S/C16H23O.C3H7.W/c1-5-6-7-15(17)14-10-8-13(9-11-14)12-16(2,3)4;1-3-2;/h8-11H,1,5-7,12H2,2-4H3;1,3H2,2H3;/q2*-1;+2
InChIKeyHDMADBANTBRTPD-UHFFFAOYSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,2-dimethylpropyl)phenyl]ethanone
CID 20645073
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-acetylphenyl)-5,5-dimethylhexan-1-one
CID 59887123
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
1-(4-propylphenyl)decan-1-one
CID 65449493
1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate
CID 158795008
1-[4-(aminomethyl)phenyl]undecan-1-one
CID 116548206

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+) (CID 158446686) is 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+).
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+) is [CH2-]CC.[CH2-]CCCC(=O)c1ccc(CC(C)(C)C)cc1.[W+2].
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)?
The InChIKey is HDMADBANTBRTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O.C3H7.W/c1-5-6-7-15(17)14-10-8-13(9-11-14)12-16(2,3)4;1-3-2;/h8-11H,1,5-7,12H2,2-4H3;1,3H2,2H3;/q2*-1;+2.
What are the key properties of 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)?
1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+) has a molecular weight of 458.29 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+) is sourced from PubChem (CID 158446686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).