[4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane

C14H18O5 — CID 159697446

IUPAC[4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane
SMILESC.C=CCC(OC=O)c1ccc(OC=O)c(OC)c1
InChIInChI=1S/C13H14O5.CH4/c1-3-4-11(17-8-14)10-5-6-12(18-9-15)13(7-10)16-2;/h3,5-9,11H,1,4H2,2H3;1H4
InChIKeyMXERADZXKORAKX-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.66
Rot. Bonds8

About [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane

[4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane (PubChem CID 159697446) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane.

Molecular Properties

Compound Name[4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane
PubChem CID159697446
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane
SMILESC.C=CCC(OC=O)c1ccc(OC=O)c(OC)c1
InChIInChI=1S/C13H14O5.CH4/c1-3-4-11(17-8-14)10-5-6-12(18-9-15)13(7-10)16-2;/h3,5-9,11H,1,4H2,2H3;1H4
InChIKeyMXERADZXKORAKX-UHFFFAOYSA-N
XLogP2.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Piperonyl Butoxide
CID 5794
Methyleugenol
CID 7127
Methoxyhydroxyphenylglycol
CID 10805
Elemicin
CID 10248
Eugenyl Acetate
CID 7136
Piperonyl acetate
CID 9473
4-Methoxybenzyl formate
CID 61054
Methylisoeugenol
CID 637776
Isoeugenyl methyl ether
CID 1549045
Isoeugenyl acetate
CID 876160
Vanillyl Butyl Ether
CID 5084146
3,4-Dimethoxystyrene
CID 61400

Frequently Asked Questions

What is the IUPAC name of [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane?
The IUPAC name of [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane (CID 159697446) is [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane.
What is the SMILES notation for [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane?
The canonical SMILES for [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane is C.C=CCC(OC=O)c1ccc(OC=O)c(OC)c1.
What is the InChIKey of [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane?
The InChIKey is MXERADZXKORAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5.CH4/c1-3-4-11(17-8-14)10-5-6-12(18-9-15)13(7-10)16-2;/h3,5-9,11H,1,4H2,2H3;1H4.
What are the key properties of [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane?
[4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane has a molecular weight of 266.29 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane is sourced from PubChem (CID 159697446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).