propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate

C15H20O3 — CID 102534792

IUPACpropan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H20O3/c1-4-11-17-14-8-6-5-7-13(14)9-10-15(16)18-12(2)3/h5-10,12H,4,11H2,1-3H3/b10-9+
InChIKeyDHHSKQIZKZXAPV-MDZDMXLPSA-N
MW248.32 g/mol
LogP3.44
Rot. Bonds6

About propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate

propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 102534792) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID102534792
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namepropan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H20O3/c1-4-11-17-14-8-6-5-7-13(14)9-10-15(16)18-12(2)3/h5-10,12H,4,11H2,1-3H3/b10-9+
InChIKeyDHHSKQIZKZXAPV-MDZDMXLPSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.44
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

propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207692
[4-(4-methylphenyl)phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207703
(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850662
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate (CID 102534792) is propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is DHHSKQIZKZXAPV-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-11-17-14-8-6-5-7-13(14)9-10-15(16)18-12(2)3/h5-10,12H,4,11H2,1-3H3/b10-9+.
What are the key properties of propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate?
propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).