propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate

C20H28O4 — CID 69305655

IUPACpropan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
SMILESCC(C)OC(=O)C(C(C)OC(=O)C=Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C20H28O4/c1-14(2)23-19(22)18(20(4,5)6)15(3)24-17(21)13-12-16-10-8-7-9-11-16/h7-15,18H,1-6H3
InChIKeyPGHVNEJILUHFLZ-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.25
Rot. Bonds6

About propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate

propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate (PubChem CID 69305655) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
PubChem CID69305655
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namepropan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
SMILESCC(C)OC(=O)C(C(C)OC(=O)C=Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C20H28O4/c1-14(2)23-19(22)18(20(4,5)6)15(3)24-17(21)13-12-16-10-8-7-9-11-16/h7-15,18H,1-6H3
InChIKeyPGHVNEJILUHFLZ-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.25
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

3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
CID 69304635
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69305658
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate?
The IUPAC name of propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate (CID 69305655) is propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate.
What is the SMILES notation for propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate?
The canonical SMILES for propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate is CC(C)OC(=O)C(C(C)OC(=O)C=Cc1ccccc1)C(C)(C)C.
What is the InChIKey of propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate?
The InChIKey is PGHVNEJILUHFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-14(2)23-19(22)18(20(4,5)6)15(3)24-17(21)13-12-16-10-8-7-9-11-16/h7-15,18H,1-6H3.
What are the key properties of propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate?
propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate has a molecular weight of 332.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate is sourced from PubChem (CID 69305655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).