2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron

C17H16FeO4 — CID 85358331

IUPAC2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron
SMILESCC(C)(C)C(=C=O)C=Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H16O.3CO.Fe/c1-14(2,3)13(11-15)10-9-12-7-5-4-6-8-12;3*1-2;/h4-10H,1-3H3;;;;
InChIKeyAOPRFXHGEMOBNU-UHFFFAOYSA-N
MW340.16 g/mol
LogP3.39
Rot. Bonds2

About 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron

2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron (PubChem CID 85358331) has the molecular formula C17H16FeO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron.

Molecular Properties

Compound Name2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron
PubChem CID85358331
Molecular FormulaC17H16FeO4
Molecular Weight340.16 g/mol
Exact Mass340.04
IUPAC Name2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron
SMILESCC(C)(C)C(=C=O)C=Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H16O.3CO.Fe/c1-14(2,3)13(11-15)10-9-12-7-5-4-6-8-12;3*1-2;/h4-10H,1-3H3;;;;
InChIKeyAOPRFXHGEMOBNU-UHFFFAOYSA-N
XLogP3.39
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron
CID 10892788
[(3E)-3-tert-butylpenta-1,3-dienyl]benzene
CID 144969758
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
carbon monoxide;(E)-N,4-diphenylbut-3-en-2-imine;iron
CID 11111198
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
3,4,4-trifluorobuta-1,3-dienylbenzene
CID 54356019
5-amino-2,2-dimethyl-7-phenylhepta-4,6-dien-3-one
CID 2832876
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron?
The IUPAC name of 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron (CID 85358331) is 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron.
What is the SMILES notation for 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron?
The canonical SMILES for 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron is CC(C)(C)C(=C=O)C=Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron?
The InChIKey is AOPRFXHGEMOBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.3CO.Fe/c1-14(2,3)13(11-15)10-9-12-7-5-4-6-8-12;3*1-2;/h4-10H,1-3H3;;;;.
What are the key properties of 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron?
2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron has a molecular weight of 340.16 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron is sourced from PubChem (CID 85358331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).