2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate

C15H18O5 — CID 174896594

IUPAC2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(C)C)ccc1OC=O
InChIInChI=1S/C15H18O5/c1-11(2)9-19-15(17)7-5-12-4-6-13(20-10-16)14(8-12)18-3/h4-8,10-11H,9H2,1-3H3
InChIKeyVNXGTCCPQPQVGN-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.44
Rot. Bonds7

About 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate

2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 174896594) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
PubChem CID174896594
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(C)C)ccc1OC=O
InChIInChI=1S/C15H18O5/c1-11(2)9-19-15(17)7-5-12-4-6-13(20-10-16)14(8-12)18-3/h4-8,10-11H,9H2,1-3H3
InChIKeyVNXGTCCPQPQVGN-UHFFFAOYSA-N
XLogP2.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate (CID 174896594) is 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(C)C)ccc1OC=O.
What is the InChIKey of 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is VNXGTCCPQPQVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-11(2)9-19-15(17)7-5-12-4-6-13(20-10-16)14(8-12)18-3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate?
2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 278.30 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 174896594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).