2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate

C19H26O4 — CID 69305658

IUPAC2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
SMILESCC(C)COC(=O)C(C)(C)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H26O4/c1-14(2)13-22-18(21)19(4,5)15(3)23-17(20)12-11-16-9-7-6-8-10-16/h6-12,14-15H,13H2,1-5H3/b12-11+
InChIKeyQBWXUYYMNGMHDU-VAWYXSNFSA-N
MW318.41 g/mol
LogP3.86
Rot. Bonds7

About 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate

2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate (PubChem CID 69305658) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate.

Molecular Properties

Compound Name2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
PubChem CID69305658
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
SMILESCC(C)COC(=O)C(C)(C)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H26O4/c1-14(2)13-22-18(21)19(4,5)15(3)23-17(20)12-11-16-9-7-6-8-10-16/h6-12,14-15H,13H2,1-5H3/b12-11+
InChIKeyQBWXUYYMNGMHDU-VAWYXSNFSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
CID 69305655
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The IUPAC name of 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate (CID 69305658) is 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate.
What is the SMILES notation for 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The canonical SMILES for 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate is CC(C)COC(=O)C(C)(C)C(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The InChIKey is QBWXUYYMNGMHDU-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H26O4/c1-14(2)13-22-18(21)19(4,5)15(3)23-17(20)12-11-16-9-7-6-8-10-16/h6-12,14-15H,13H2,1-5H3/b12-11+.
What are the key properties of 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate has a molecular weight of 318.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate is sourced from PubChem (CID 69305658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).