[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate

C26H30O6 — CID 56847146

IUPAC[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C/C(=O)OCCCc2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C26H30O6/c1-3-9-25(28)31-22-16-14-21(19-23(22)32-26(29)10-4-2)15-17-24(27)30-18-8-13-20-11-6-5-7-12-20/h5-7,11-12,14-17,19H,3-4,8-10,13,18H2,1-2H3/b17-15+
InChIKeyQTSFAAUNTHKMJE-BMRADRMJSA-N
MW438.52 g/mol
LogP5.29
Rot. Bonds12

About [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate

[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate (PubChem CID 56847146) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate
PubChem CID56847146
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C/C(=O)OCCCc2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C26H30O6/c1-3-9-25(28)31-22-16-14-21(19-23(22)32-26(29)10-4-2)15-17-24(27)30-18-8-13-20-11-6-5-7-12-20/h5-7,11-12,14-17,19H,3-4,8-10,13,18H2,1-2H3/b17-15+
InChIKeyQTSFAAUNTHKMJE-BMRADRMJSA-N
XLogP5.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
CID 56847145
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
CID 6475190
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
[(E)-3-phenylprop-2-enyl] (E)-3-[3,4-di(propanoyloxy)phenyl]prop-2-enoate
CID 56847084
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid
CID 159103772
4-phenylbutyl butanoate
CID 59678642
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 78772166

Frequently Asked Questions

What is the IUPAC name of [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate?
The IUPAC name of [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate (CID 56847146) is [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate.
What is the SMILES notation for [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate?
The canonical SMILES for [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate is CCCC(=O)Oc1ccc(/C=C/C(=O)OCCCc2ccccc2)cc1OC(=O)CCC.
What is the InChIKey of [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate?
The InChIKey is QTSFAAUNTHKMJE-BMRADRMJSA-N. The full InChI is InChI=1S/C26H30O6/c1-3-9-25(28)31-22-16-14-21(19-23(22)32-26(29)10-4-2)15-17-24(27)30-18-8-13-20-11-6-5-7-12-20/h5-7,11-12,14-17,19H,3-4,8-10,13,18H2,1-2H3/b17-15+.
What are the key properties of [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate?
[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate has a molecular weight of 438.52 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate is sourced from PubChem (CID 56847146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).