propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate

C20H28O4 — CID 69304635

IUPACpropan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
SMILESCCCCC(C(=O)OC(C)C)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H28O4/c1-5-6-12-18(20(22)23-15(2)3)16(4)24-19(21)14-13-17-10-8-7-9-11-17/h7-11,13-16,18H,5-6,12H2,1-4H3/b14-13+
InChIKeyGAGKTPRMHGWTSD-BUHFOSPRSA-N
MW332.44 g/mol
LogP4.39
Rot. Bonds9

About propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate

propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate (PubChem CID 69304635) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
PubChem CID69304635
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namepropan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
SMILESCCCCC(C(=O)OC(C)C)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H28O4/c1-5-6-12-18(20(22)23-15(2)3)16(4)24-19(21)14-13-17-10-8-7-9-11-17/h7-11,13-16,18H,5-6,12H2,1-4H3/b14-13+
InChIKeyGAGKTPRMHGWTSD-BUHFOSPRSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.39
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

propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
CID 69305655
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
octyl 3-phenylprop-2-eneperoxoate
CID 175284164
1-[3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-enoyloxy]pentyl 3-phenylprop-2-enoate
CID 67645880

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate?
The IUPAC name of propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate (CID 69304635) is propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate.
What is the SMILES notation for propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate?
The canonical SMILES for propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate is CCCCC(C(=O)OC(C)C)C(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate?
The InChIKey is GAGKTPRMHGWTSD-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-6-12-18(20(22)23-15(2)3)16(4)24-19(21)14-13-17-10-8-7-9-11-17/h7-11,13-16,18H,5-6,12H2,1-4H3/b14-13+.
What are the key properties of propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate?
propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate has a molecular weight of 332.44 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate is sourced from PubChem (CID 69304635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).