iron;(2-methoxy-4-prop-2-enylphenyl) formate

C11H12FeO3 — CID 174941140

IUPACiron;(2-methoxy-4-prop-2-enylphenyl) formate
SMILESC=CCc1ccc(OC=O)c(OC)c1.[Fe]
InChIInChI=1S/C11H12O3.Fe/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2;/h3,5-8H,1,4H2,2H3;
InChIKeyCDZMKBQDPNLTQV-UHFFFAOYSA-N
MW248.06 g/mol
LogP1.96
Rot. Bonds5

About iron;(2-methoxy-4-prop-2-enylphenyl) formate

iron;(2-methoxy-4-prop-2-enylphenyl) formate (PubChem CID 174941140) has the molecular formula C11H12FeO3 and a molecular weight of 248.06 g/mol. Its IUPAC name is iron;(2-methoxy-4-prop-2-enylphenyl) formate.

Molecular Properties

Compound Nameiron;(2-methoxy-4-prop-2-enylphenyl) formate
PubChem CID174941140
Molecular FormulaC11H12FeO3
Molecular Weight248.06 g/mol
Exact Mass248.01
IUPAC Nameiron;(2-methoxy-4-prop-2-enylphenyl) formate
SMILESC=CCc1ccc(OC=O)c(OC)c1.[Fe]
InChIInChI=1S/C11H12O3.Fe/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2;/h3,5-8H,1,4H2,2H3;
InChIKeyCDZMKBQDPNLTQV-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-(2-methoxy-4-prop-2-enylphenoxy)ethene-1,1-diol
CID 146301981
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
[4-(hydroxymethyl)-2-methoxyphenyl] formate
CID 134186869
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
1,2-dimethoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-5-prop-2-enylbenzene
CID 122178034
(2,4-dimethoxyphenyl) formate
CID 11137749
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994

Frequently Asked Questions

What is the IUPAC name of iron;(2-methoxy-4-prop-2-enylphenyl) formate?
The IUPAC name of iron;(2-methoxy-4-prop-2-enylphenyl) formate (CID 174941140) is iron;(2-methoxy-4-prop-2-enylphenyl) formate.
What is the SMILES notation for iron;(2-methoxy-4-prop-2-enylphenyl) formate?
The canonical SMILES for iron;(2-methoxy-4-prop-2-enylphenyl) formate is C=CCc1ccc(OC=O)c(OC)c1.[Fe].
What is the InChIKey of iron;(2-methoxy-4-prop-2-enylphenyl) formate?
The InChIKey is CDZMKBQDPNLTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.Fe/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2;/h3,5-8H,1,4H2,2H3;.
What are the key properties of iron;(2-methoxy-4-prop-2-enylphenyl) formate?
iron;(2-methoxy-4-prop-2-enylphenyl) formate has a molecular weight of 248.06 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;(2-methoxy-4-prop-2-enylphenyl) formate is sourced from PubChem (CID 174941140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).