1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate

C15H20O4 — CID 143811808

IUPAC1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
SMILESCC(OCCCCO)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H20O4/c1-13(18-12-6-5-11-16)19-15(17)10-9-14-7-3-2-4-8-14/h2-4,7-10,13,16H,5-6,11-12H2,1H3/b10-9+
InChIKeyIHGVAOIFVJAYKJ-MDZDMXLPSA-N
MW264.32 g/mol
LogP2.38
Rot. Bonds8

About 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate

1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate (PubChem CID 143811808) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
PubChem CID143811808
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
SMILESCC(OCCCCO)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H20O4/c1-13(18-12-6-5-11-16)19-15(17)10-9-14-7-3-2-4-8-14/h2-4,7-10,13,16H,5-6,11-12H2,1H3/b10-9+
InChIKeyIHGVAOIFVJAYKJ-MDZDMXLPSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
8-hydroxyoctyl 3-phenylprop-2-eneperoxoate
CID 150010433
1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate
CID 89174464
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
1-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 89174505
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate (CID 143811808) is 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate is CC(OCCCCO)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate?
The InChIKey is IHGVAOIFVJAYKJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20O4/c1-13(18-12-6-5-11-16)19-15(17)10-9-14-7-3-2-4-8-14/h2-4,7-10,13,16H,5-6,11-12H2,1H3/b10-9+.
What are the key properties of 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate?
1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 143811808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).