5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate

C15H16O6 — CID 87706803

IUPAC5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OC(C)=O)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H16O6/c1-10(4-9-14(17)20-11(2)16)15(18)21-13-7-5-12(19-3)6-8-13/h5-8H,1,4,9H2,2-3H3
InChIKeyYHAUYQGAZMLQID-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.03
Rot. Bonds6

About 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate

5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate (PubChem CID 87706803) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate.

Molecular Properties

Compound Name5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate
PubChem CID87706803
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OC(C)=O)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H16O6/c1-10(4-9-14(17)20-11(2)16)15(18)21-13-7-5-12(19-3)6-8-13/h5-8H,1,4,9H2,2-3H3
InChIKeyYHAUYQGAZMLQID-UHFFFAOYSA-N
XLogP2.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 2-(iodomethyl)prop-2-enoate
CID 144714555
ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal
CID 144736968
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
bis(4-methoxyphenyl) propanedioate
CID 12000137
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
bis(4-methoxyphenyl) octanedioate
CID 89115465
6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate
CID 102078608
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
prop-1-en-2-yl 2-(4-methoxyphenyl)acetate
CID 89069215
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143

Frequently Asked Questions

What is the IUPAC name of 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate?
The IUPAC name of 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate (CID 87706803) is 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate.
What is the SMILES notation for 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate?
The canonical SMILES for 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate is C=C(CCC(=O)OC(C)=O)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate?
The InChIKey is YHAUYQGAZMLQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-10(4-9-14(17)20-11(2)16)15(18)21-13-7-5-12(19-3)6-8-13/h5-8H,1,4,9H2,2-3H3.
What are the key properties of 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate?
5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate has a molecular weight of 292.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-acetyl 1-O-(4-methoxyphenyl) 2-methylidenepentanedioate is sourced from PubChem (CID 87706803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).