3-[4-(2-methylpropoxy)phenyl]prop-2-enoate

C13H15O3- — CID 4201747

IUPAC3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCC(C)COc1ccc(C=CC(=O)[O-])cc1
InChIInChI=1S/C13H16O3/c1-10(2)9-16-12-6-3-11(4-7-12)5-8-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/p-1
InChIKeyNZUIHGSLMBYAMW-UHFFFAOYSA-M
MW219.26 g/mol
LogP1.48
Rot. Bonds5

About 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate

3-[4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 4201747) has the molecular formula C13H15O3- and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
PubChem CID4201747
Molecular FormulaC13H15O3-
Molecular Weight219.26 g/mol
Exact Mass219.10
IUPAC Name3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCC(C)COc1ccc(C=CC(=O)[O-])cc1
InChIInChI=1S/C13H16O3/c1-10(2)9-16-12-6-3-11(4-7-12)5-8-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/p-1
InChIKeyNZUIHGSLMBYAMW-UHFFFAOYSA-M
XLogP1.48
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 131842632
(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
CID 8757711
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
1-(3-bromoprop-1-enyl)-4-(2-methylpropoxy)benzene
CID 169476628
3-[4-(2-methylpropoxy)phenyl]prop-2-en-1-amine
CID 169464663
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 53456323
1-(2-methylprop-1-enyl)-4-(2-methylpropoxy)benzene
CID 20609364
3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 169484500
(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139078667
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 4201747) is 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate is CC(C)COc1ccc(C=CC(=O)[O-])cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate?
The InChIKey is NZUIHGSLMBYAMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O3/c1-10(2)9-16-12-6-3-11(4-7-12)5-8-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate?
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 219.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 4201747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).