2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate

C15H18O5 — CID 89016571

IUPAC2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/C1=CC=C(O)CC1
InChIInChI=1S/C15H18O5/c1-11(2)15(18)20-10-9-19-14(17)8-5-12-3-6-13(16)7-4-12/h3,5-6,8,16H,1,4,7,9-10H2,2H3/b8-5+
InChIKeyQUBCEYNHHVEISS-VMPITWQZSA-N
MW278.30 g/mol
LogP2.37
Rot. Bonds6

About 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate

2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 89016571) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
PubChem CID89016571
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/C1=CC=C(O)CC1
InChIInChI=1S/C15H18O5/c1-11(2)15(18)20-10-9-19-14(17)8-5-12-3-6-13(16)7-4-12/h3,5-6,8,16H,1,4,7,9-10H2,2H3/b8-5+
InChIKeyQUBCEYNHHVEISS-VMPITWQZSA-N
XLogP2.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate (CID 89016571) is 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)/C=C/C1=CC=C(O)CC1.
What is the InChIKey of 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is QUBCEYNHHVEISS-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18O5/c1-11(2)15(18)20-10-9-19-14(17)8-5-12-3-6-13(16)7-4-12/h3,5-6,8,16H,1,4,7,9-10H2,2H3/b8-5+.
What are the key properties of 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 278.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89016571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).