4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate

C15H18O4 — CID 23528175

IUPAC4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
SMILESCCC(C)c1ccc(OC(=O)/C=C/C(=O)OC)cc1
InChIInChI=1S/C15H18O4/c1-4-11(2)12-5-7-13(8-6-12)19-15(17)10-9-14(16)18-3/h5-11H,4H2,1-3H3/b10-9+
InChIKeyPWXJPNVCNCHJMW-MDZDMXLPSA-N
MW262.31 g/mol
LogP2.83
Rot. Bonds5

About 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate

4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate (PubChem CID 23528175) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
PubChem CID23528175
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
SMILESCCC(C)c1ccc(OC(=O)/C=C/C(=O)OC)cc1
InChIInChI=1S/C15H18O4/c1-4-11(2)12-5-7-13(8-6-12)19-15(17)10-9-14(16)18-3/h5-11H,4H2,1-3H3/b10-9+
InChIKeyPWXJPNVCNCHJMW-MDZDMXLPSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate
CID 69125283
(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832284
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
CID 107663461
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate
CID 22894436
methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
CID 107667958
[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8923013
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate (CID 23528175) is 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate is CCC(C)c1ccc(OC(=O)/C=C/C(=O)OC)cc1.
What is the InChIKey of 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate?
The InChIKey is PWXJPNVCNCHJMW-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-11(2)12-5-7-13(8-6-12)19-15(17)10-9-14(16)18-3/h5-11H,4H2,1-3H3/b10-9+.
What are the key properties of 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate?
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate has a molecular weight of 262.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 23528175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).