carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron

C18H18FeO5 — CID 11291643

IUPACcarbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron
SMILESC/C=C/C=C/C(=O)[C@H](C)[C@H](O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H18O2.3CO.Fe/c1-3-4-6-11-14(16)12(2)15(17)13-9-7-5-8-10-13;3*1-2;/h3-12,15,17H,1-2H3;;;;/b4-3+,11-6+;;;;/t12-,15-;;;;/m0..../s1
InChIKeyCEBHTNCOSHBTHL-DDJGXCRLSA-N
MW370.18 g/mol
LogP2.94
Rot. Bonds5

About carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron

carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron (PubChem CID 11291643) has the molecular formula C18H18FeO5 and a molecular weight of 370.18 g/mol. Its IUPAC name is carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron.

Molecular Properties

Compound Namecarbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron
PubChem CID11291643
Molecular FormulaC18H18FeO5
Molecular Weight370.18 g/mol
Exact Mass370.05
IUPAC Namecarbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron
SMILESC/C=C/C=C/C(=O)[C@H](C)[C@H](O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H18O2.3CO.Fe/c1-3-4-6-11-14(16)12(2)15(17)13-9-7-5-8-10-13;3*1-2;/h3-12,15,17H,1-2H3;;;;/b4-3+,11-6+;;;;/t12-,15-;;;;/m0..../s1
InChIKeyCEBHTNCOSHBTHL-DDJGXCRLSA-N
XLogP2.94
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one
CID 15529073
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron
CID 11037076
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
1-phenylhexa-2,4-dien-1-one
CID 57351073
(E)-6-ethyl-1-hydroxy-2-methyl-1-phenyl-7-triethylsilyloxyoct-4-en-3-one
CID 5375982
(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
CID 76960503
(2S,3R)-3-hydroxy-2-methyl-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 10399733
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
(2R,3S)-3-hydroxy-2-methyl-N,N,3-triphenylpropanamide
CID 102439539

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron?
The IUPAC name of carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron (CID 11291643) is carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron.
What is the SMILES notation for carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron?
The canonical SMILES for carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron is C/C=C/C=C/C(=O)[C@H](C)[C@H](O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron?
The InChIKey is CEBHTNCOSHBTHL-DDJGXCRLSA-N. The full InChI is InChI=1S/C15H18O2.3CO.Fe/c1-3-4-6-11-14(16)12(2)15(17)13-9-7-5-8-10-13;3*1-2;/h3-12,15,17H,1-2H3;;;;/b4-3+,11-6+;;;;/t12-,15-;;;;/m0..../s1.
What are the key properties of carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron?
carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron has a molecular weight of 370.18 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron is sourced from PubChem (CID 11291643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).