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

C15H20O3 — CID 130331837

IUPACpropan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
SMILESCCCOc1cccc(C=CC(=O)OC(C)C)c1
InChIInChI=1S/C15H20O3/c1-4-10-17-14-7-5-6-13(11-14)8-9-15(16)18-12(2)3/h5-9,11-12H,4,10H2,1-3H3
InChIKeyXBKGFCWOVRATJL-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.44
Rot. Bonds6

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

propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate (PubChem CID 130331837) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
PubChem CID130331837
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namepropan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
SMILESCCCOc1cccc(C=CC(=O)OC(C)C)c1
InChIInChI=1S/C15H20O3/c1-4-10-17-14-7-5-6-13(11-14)8-9-15(16)18-12(2)3/h5-9,11-12H,4,10H2,1-3H3
InChIKeyXBKGFCWOVRATJL-UHFFFAOYSA-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

propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
(E)-4-(3-propoxyphenyl)but-3-en-2-ol
CID 103971300
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807788
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 102534792
propan-2-yl 3-propoxybenzoate
CID 60979538
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
4-(3-propoxyphenyl)but-3-enal
CID 170482159

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate (CID 130331837) is propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate is CCCOc1cccc(C=CC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate?
The InChIKey is XBKGFCWOVRATJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-10-17-14-7-5-6-13(11-14)8-9-15(16)18-12(2)3/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate?
propan-2-yl 3-(3-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 3-(3-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).