carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate

C22H26FeO7 — CID 10983357

IUPACcarbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate
SMILESC=CCOC(=O)/C=C\C=C\C=C\CCC/C=C/CCC(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C19H26O4.3CO.Fe/c1-3-17-23-19(21)16-14-12-10-8-6-4-5-7-9-11-13-15-18(20)22-2;3*1-2;/h3,6,8-12,14,16H,1,4-5,7,13,15,17H2,2H3;;;;/b8-6+,11-9+,12-10+,16-14-;;;;
InChIKeyNRDRJYAIMAHGRZ-IYQWGNJGSA-N
MW458.29 g/mol
LogP3.95
Rot. Bonds12

About carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate

carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate (PubChem CID 10983357) has the molecular formula C22H26FeO7 and a molecular weight of 458.29 g/mol. Its IUPAC name is carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate.

Molecular Properties

Compound Namecarbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate
PubChem CID10983357
Molecular FormulaC22H26FeO7
Molecular Weight458.29 g/mol
Exact Mass458.10
IUPAC Namecarbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate
SMILESC=CCOC(=O)/C=C\C=C\C=C\CCC/C=C/CCC(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C19H26O4.3CO.Fe/c1-3-17-23-19(21)16-14-12-10-8-6-4-5-7-9-11-13-15-18(20)22-2;3*1-2;/h3,6,8-12,14,16H,1,4-5,7,13,15,17H2,2H3;;;;/b8-6+,11-9+,12-10+,16-14-;;;;
InChIKeyNRDRJYAIMAHGRZ-IYQWGNJGSA-N
XLogP3.95
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (4E,9E,11E,13Z)-15-hydroxypentadeca-4,9,11,13-tetraenoate
CID 15484485
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
methyl hepta-4,6-dienoate
CID 53405107
dimethyl (E)-oct-4-enedioate
CID 15585051
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
CID 19755631
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (4E)-octa-4,7-dienoate
CID 10986465
methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
CID 14965794
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
prop-2-enyl oct-2-enoate
CID 3023736

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate?
The IUPAC name of carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate (CID 10983357) is carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate.
What is the SMILES notation for carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate?
The canonical SMILES for carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate is C=CCOC(=O)/C=C\C=C\C=C\CCC/C=C/CCC(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate?
The InChIKey is NRDRJYAIMAHGRZ-IYQWGNJGSA-N. The full InChI is InChI=1S/C19H26O4.3CO.Fe/c1-3-17-23-19(21)16-14-12-10-8-6-4-5-7-9-11-13-15-18(20)22-2;3*1-2;/h3,6,8-12,14,16H,1,4-5,7,13,15,17H2,2H3;;;;/b8-6+,11-9+,12-10+,16-14-;;;;.
What are the key properties of carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate?
carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate has a molecular weight of 458.29 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;15-O-methyl 1-O-prop-2-enyl (2Z,4E,6E,11E)-pentadeca-2,4,6,11-tetraenedioate is sourced from PubChem (CID 10983357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).