carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

C16H20FeO4 — CID 11759358

IUPACcarbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCCC1(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H20O.3CO.Fe/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;3*1-2;/h7-8H,5-6,9H2,1-4H3;;;;/b8-7+;;;;
InChIKeyTVCXQWRUNOKSRG-YZNHWISSSA-N
MW332.18 g/mol
LogP3.54
Rot. Bonds2

About carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 11759358) has the molecular formula C16H20FeO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Namecarbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID11759358
Molecular FormulaC16H20FeO4
Molecular Weight332.18 g/mol
Exact Mass332.07
IUPAC Namecarbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCCC1(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H20O.3CO.Fe/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;3*1-2;/h7-8H,5-6,9H2,1-4H3;;;;/b8-7+;;;;
InChIKeyTVCXQWRUNOKSRG-YZNHWISSSA-N
XLogP3.54
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one 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-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate
CID 158766157
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
(3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one
CID 10801408

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 11759358) is carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)/C=C/C1=C(C)CCCC1(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is TVCXQWRUNOKSRG-YZNHWISSSA-N. The full InChI is InChI=1S/C13H20O.3CO.Fe/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;3*1-2;/h7-8H,5-6,9H2,1-4H3;;;;/b8-7+;;;;.
What are the key properties of carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 332.18 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 11759358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).