4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate

C16H20O5 — CID 91716983

IUPAC4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1ccccc1OC(C)C
InChIInChI=1S/C16H20O5/c1-4-11-19-15(17)9-10-16(18)21-14-8-6-5-7-13(14)20-12(2)3/h5-10,12H,4,11H2,1-3H3/b10-9+
InChIKeySMUZNZHGAWDOLX-MDZDMXLPSA-N
MW292.33 g/mol
LogP2.89
Rot. Bonds7

About 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate

4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate (PubChem CID 91716983) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate
PubChem CID91716983
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1ccccc1OC(C)C
InChIInChI=1S/C16H20O5/c1-4-11-19-15(17)9-10-16(18)21-14-8-6-5-7-13(14)20-12(2)3/h5-10,12H,4,11H2,1-3H3/b10-9+
InChIKeySMUZNZHGAWDOLX-MDZDMXLPSA-N
XLogP2.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
propyl 2-propan-2-yloxybenzoate
CID 82186328
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551
1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
CID 91698701
(2-propan-2-yloxyphenyl) octanoate
CID 573469
1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
CID 91716972
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
CID 91728031
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate
CID 91701028

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate (CID 91716983) is 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)Oc1ccccc1OC(C)C.
What is the InChIKey of 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate?
The InChIKey is SMUZNZHGAWDOLX-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-11-19-15(17)9-10-16(18)21-14-8-6-5-7-13(14)20-12(2)3/h5-10,12H,4,11H2,1-3H3/b10-9+.
What are the key properties of 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate?
4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate has a molecular weight of 292.33 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91716983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).