cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)

C16H16FeO4 — CID 175703716

IUPACcyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)
SMILESC=CC(=O)OC(C)OC([O-])=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C11H12O4.C5H5.Fe/c1-3-10(12)14-8(2)15-11(13)9-6-4-5-7-9;1-2-4-5-3-1;/h3-8,13H,1H2,2H3;1-5H;/q;-1;+2/p-1
InChIKeyZEULMYSKGWIHIC-UHFFFAOYSA-M
MW328.15 g/mol
LogP2.18
Rot. Bonds4

About cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+) (PubChem CID 175703716) has the molecular formula C16H16FeO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)
PubChem CID175703716
Molecular FormulaC16H16FeO4
Molecular Weight328.15 g/mol
Exact Mass328.04
IUPAC Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)
SMILESC=CC(=O)OC(C)OC([O-])=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C11H12O4.C5H5.Fe/c1-3-10(12)14-8(2)15-11(13)9-6-4-5-7-9;1-2-4-5-3-1;/h3-8,13H,1H2,2H3;1-5H;/q;-1;+2/p-1
InChIKeyZEULMYSKGWIHIC-UHFFFAOYSA-M
XLogP2.18
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(4-ethenylphenoxy)methanolate;iron(2+)
CID 175772893
1-carbonochloridoyloxyethyl prop-2-enoate
CID 56990003
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
1-phenylethyl prop-2-enoate
CID 175321764
2-(1-prop-2-enoyloxyethoxy)benzoic acid
CID 18934237
1-prop-2-enoyloxyethyl 2-chloropropanoate
CID 89183597
1-(2-hydroxyphenoxy)ethyl prop-2-enoate
CID 18934210
lithium 2-prop-2-enoyloxypropanoate
CID 157433958
cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron
CID 88780603
1,1'-biphenyl;1-ethoxyethyl prop-2-enoate
CID 174728082
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediol;oxoiron(1+)
CID 169092793
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+) (CID 175703716) is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+) is C=CC(=O)OC(C)OC([O-])=C1C=CC=C1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)?
The InChIKey is ZEULMYSKGWIHIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O4.C5H5.Fe/c1-3-10(12)14-8(2)15-11(13)9-6-4-5-7-9;1-2-4-5-3-1;/h3-8,13H,1H2,2H3;1-5H;/q;-1;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)?
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+) has a molecular weight of 328.15 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+) is sourced from PubChem (CID 175703716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).