[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate

C16H20O3 — CID 10611366

IUPAC[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1ccc(OCC=C(C)C)cc1
InChIInChI=1S/C16H20O3/c1-13(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18-14(3)17/h4-10H,11-12H2,1-3H3/b5-4+
InChIKeyJJERETZMIHCJOC-SNAWJCMRSA-N
MW260.33 g/mol
LogP3.61
Rot. Bonds6

About [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate

[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate (PubChem CID 10611366) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
PubChem CID10611366
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1ccc(OCC=C(C)C)cc1
InChIInChI=1S/C16H20O3/c1-13(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18-14(3)17/h4-10H,11-12H2,1-3H3/b5-4+
InChIKeyJJERETZMIHCJOC-SNAWJCMRSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
CID 143755056
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
[(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enyl] acetate
CID 118260411
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate
CID 160865157
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594
3-methylbut-2-enyl acetate
CID 87304509
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate (CID 10611366) is [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate is CC(=O)OC/C=C/c1ccc(OCC=C(C)C)cc1.
What is the InChIKey of [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate?
The InChIKey is JJERETZMIHCJOC-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20O3/c1-13(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18-14(3)17/h4-10H,11-12H2,1-3H3/b5-4+.
What are the key properties of [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate?
[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate has a molecular weight of 260.33 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate is sourced from PubChem (CID 10611366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).