carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate

C14H18FeO7 — CID 10959149

IUPACcarbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H](O)CC[C@@H](C)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H18O4.3CO.Fe/c1-9(12)7-8-10(13)5-3-4-6-11(14)15-2;3*1-2;/h3-6,9-10,12-13H,7-8H2,1-2H3;;;;/b5-3+,6-4+;;;;/t9-,10-;;;;/m1..../s1
InChIKeyBWSAUNDDZBCLNX-BMUYBINZSA-N
MW354.14 g/mol
LogP0.68
Rot. Bonds6

About carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate

carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate (PubChem CID 10959149) has the molecular formula C14H18FeO7 and a molecular weight of 354.14 g/mol. Its IUPAC name is carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
PubChem CID10959149
Molecular FormulaC14H18FeO7
Molecular Weight354.14 g/mol
Exact Mass354.04
IUPAC Namecarbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H](O)CC[C@@H](C)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H18O4.3CO.Fe/c1-9(12)7-8-10(13)5-3-4-6-11(14)15-2;3*1-2;/h3-6,9-10,12-13H,7-8H2,1-2H3;;;;/b5-3+,6-4+;;;;/t9-,10-;;;;/m1..../s1
InChIKeyBWSAUNDDZBCLNX-BMUYBINZSA-N
XLogP0.68
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2Z,4E,6R,9R)-6,9-dihydroxydeca-2,4-dienoic acid
CID 139589661
methyl (2E,4E,9R)-9-hydroxydeca-2,4-dienoate
CID 10893104
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
CID 42643087
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate
CID 10918792
(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
CID 132969610

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate?
The IUPAC name of carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate (CID 10959149) is carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate.
What is the SMILES notation for carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate?
The canonical SMILES for carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate is COC(=O)/C=C/C=C/[C@@H](O)CC[C@@H](C)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate?
The InChIKey is BWSAUNDDZBCLNX-BMUYBINZSA-N. The full InChI is InChI=1S/C11H18O4.3CO.Fe/c1-9(12)7-8-10(13)5-3-4-6-11(14)15-2;3*1-2;/h3-6,9-10,12-13H,7-8H2,1-2H3;;;;/b5-3+,6-4+;;;;/t9-,10-;;;;/m1..../s1.
What are the key properties of carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate?
carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate has a molecular weight of 354.14 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate is sourced from PubChem (CID 10959149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).