carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron

C21H24FeO7 — CID 11826386

IUPACcarbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron
SMILESC/C=C/C=C/C(=O)C[C@@H](O)CCOCc1ccccc1OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H24O4.3CO.Fe/c1-3-4-5-9-16(19)13-17(20)11-12-22-14-15-8-6-7-10-18(15)21-2;3*1-2;/h3-10,17,20H,11-14H2,1-2H3;;;;/b4-3+,9-5+;;;;/t17-;;;;/m0..../s1
InChIKeyGEDGCYTZDZWDKB-OPPMUPEUSA-N
MW444.26 g/mol
LogP2.94
Rot. Bonds10

About carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron

carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron (PubChem CID 11826386) has the molecular formula C21H24FeO7 and a molecular weight of 444.26 g/mol. Its IUPAC name is carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron.

Molecular Properties

Compound Namecarbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron
PubChem CID11826386
Molecular FormulaC21H24FeO7
Molecular Weight444.26 g/mol
Exact Mass444.09
IUPAC Namecarbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron
SMILESC/C=C/C=C/C(=O)C[C@@H](O)CCOCc1ccccc1OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H24O4.3CO.Fe/c1-3-4-5-9-16(19)13-17(20)11-12-22-14-15-8-6-7-10-18(15)21-2;3*1-2;/h3-10,17,20H,11-14H2,1-2H3;;;;/b4-3+,9-5+;;;;/t17-;;;;/m0..../s1
InChIKeyGEDGCYTZDZWDKB-OPPMUPEUSA-N
XLogP2.94
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron?
The IUPAC name of carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron (CID 11826386) is carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron.
What is the SMILES notation for carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron?
The canonical SMILES for carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron is C/C=C/C=C/C(=O)C[C@@H](O)CCOCc1ccccc1OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron?
The InChIKey is GEDGCYTZDZWDKB-OPPMUPEUSA-N. The full InChI is InChI=1S/C18H24O4.3CO.Fe/c1-3-4-5-9-16(19)13-17(20)11-12-22-14-15-8-6-7-10-18(15)21-2;3*1-2;/h3-10,17,20H,11-14H2,1-2H3;;;;/b4-3+,9-5+;;;;/t17-;;;;/m0..../s1.
What are the key properties of carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron?
carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron has a molecular weight of 444.26 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron is sourced from PubChem (CID 11826386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).