carbon monoxide;iron;methyl (E)-octadec-2-enoate

C22H36FeO5 — CID 11080605

IUPACcarbon monoxide;iron;methyl (E)-octadec-2-enoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C19H36O2.3CO.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;3*1-2;/h17-18H,3-16H2,1-2H3;;;;/b18-17+;;;;
InChIKeyZMNVVRMFCIQOGL-MJCKVQKWSA-N
MW436.37 g/mol
LogP6.08
Rot. Bonds15

About carbon monoxide;iron;methyl (E)-octadec-2-enoate

carbon monoxide;iron;methyl (E)-octadec-2-enoate (PubChem CID 11080605) has the molecular formula C22H36FeO5 and a molecular weight of 436.37 g/mol. Its IUPAC name is carbon monoxide;iron;methyl (E)-octadec-2-enoate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl (E)-octadec-2-enoate
PubChem CID11080605
Molecular FormulaC22H36FeO5
Molecular Weight436.37 g/mol
Exact Mass436.19
IUPAC Namecarbon monoxide;iron;methyl (E)-octadec-2-enoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C19H36O2.3CO.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;3*1-2;/h17-18H,3-16H2,1-2H3;;;;/b18-17+;;;;
InChIKeyZMNVVRMFCIQOGL-MJCKVQKWSA-N
XLogP6.08
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

methyl (E)-hept-2-enoate
CID 5368087
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
undec-2-enoyl undec-2-enoate
CID 54428963
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
(2-methoxy-2-oxoethyl) hexadec-2-enoate
CID 151623289
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-octadec-2-enoate
CID 10913939
methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate
CID 91319160
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;methyl (E)-octadec-2-enoate?
The IUPAC name of carbon monoxide;iron;methyl (E)-octadec-2-enoate (CID 11080605) is carbon monoxide;iron;methyl (E)-octadec-2-enoate.
What is the SMILES notation for carbon monoxide;iron;methyl (E)-octadec-2-enoate?
The canonical SMILES for carbon monoxide;iron;methyl (E)-octadec-2-enoate is CCCCCCCCCCCCCCC/C=C/C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl (E)-octadec-2-enoate?
The InChIKey is ZMNVVRMFCIQOGL-MJCKVQKWSA-N. The full InChI is InChI=1S/C19H36O2.3CO.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;3*1-2;/h17-18H,3-16H2,1-2H3;;;;/b18-17+;;;;.
What are the key properties of carbon monoxide;iron;methyl (E)-octadec-2-enoate?
carbon monoxide;iron;methyl (E)-octadec-2-enoate has a molecular weight of 436.37 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;methyl (E)-octadec-2-enoate is sourced from PubChem (CID 11080605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).