1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate

C14H18O3 — CID 59099845

IUPAC1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COC/C=C/c1ccccc1
InChIInChI=1S/C14H18O3/c1-12(17-13(2)15)11-16-10-6-9-14-7-4-3-5-8-14/h3-9,12H,10-11H2,1-2H3/b9-6+
InChIKeyORPNMPFEVVVECB-RMKNXTFCSA-N
MW234.30 g/mol
LogP2.67
Rot. Bonds6

About 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate

1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate (PubChem CID 59099845) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate
PubChem CID59099845
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COC/C=C/c1ccccc1
InChIInChI=1S/C14H18O3/c1-12(17-13(2)15)11-16-10-6-9-14-7-4-3-5-8-14/h3-9,12H,10-11H2,1-2H3/b9-6+
InChIKeyORPNMPFEVVVECB-RMKNXTFCSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylprop-2-enoxy)propan-2-ol
CID 70377991
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
4-[(E)-3-phenylprop-2-enoxy]but-1-en-2-yl acetate
CID 146652816
5-phenylpent-4-en-2-yl carbamate
CID 175428401
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
(Z)-3-(methoxymethyl)-4-[(E)-3-phenylprop-2-enoxy]but-2-enoic acid
CID 126526206
1-(tert-butylamino)-3-[(E)-3-phenylprop-2-enoxy]propan-2-ol
CID 12797749
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
1-[4-[(E)-3-phenylmethoxyprop-1-enyl]phenyl]ethanone
CID 11230907

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate?
The IUPAC name of 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate (CID 59099845) is 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate is CC(=O)OC(C)COC/C=C/c1ccccc1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate?
The InChIKey is ORPNMPFEVVVECB-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18O3/c1-12(17-13(2)15)11-16-10-6-9-14-7-4-3-5-8-14/h3-9,12H,10-11H2,1-2H3/b9-6+.
What are the key properties of 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate?
1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate has a molecular weight of 234.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate is sourced from PubChem (CID 59099845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).