1-phenylpropan-1-ol;3-phenylprop-2-enoic acid

C18H20O3 — CID 174889683

IUPAC1-phenylpropan-1-ol;3-phenylprop-2-enoic acid
SMILESCCC(O)c1ccccc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C9H12O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-9(10)8-6-4-3-5-7-8/h1-7H,(H,10,11);3-7,9-10H,2H2,1H3
InChIKeyNCOJEYNMUNXOHR-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.91
Rot. Bonds4

About 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid

1-phenylpropan-1-ol;3-phenylprop-2-enoic acid (PubChem CID 174889683) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name1-phenylpropan-1-ol;3-phenylprop-2-enoic acid
PubChem CID174889683
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name1-phenylpropan-1-ol;3-phenylprop-2-enoic acid
SMILESCCC(O)c1ccccc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C9H12O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-9(10)8-6-4-3-5-7-8/h1-7H,(H,10,11);3-7,9-10H,2H2,1H3
InChIKeyNCOJEYNMUNXOHR-UHFFFAOYSA-N
XLogP3.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethanol;3-phenylprop-2-enoic acid
CID 158830805
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
1-phenylpropan-1-ol;hydrate
CID 156782934
azane;3-phenylprop-2-enoic acid
CID 66894546
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid?
The IUPAC name of 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid (CID 174889683) is 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid.
What is the SMILES notation for 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid?
The canonical SMILES for 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid is CCC(O)c1ccccc1.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid?
The InChIKey is NCOJEYNMUNXOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C9H12O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-9(10)8-6-4-3-5-7-8/h1-7H,(H,10,11);3-7,9-10H,2H2,1H3.
What are the key properties of 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid?
1-phenylpropan-1-ol;3-phenylprop-2-enoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-1-ol;3-phenylprop-2-enoic acid is sourced from PubChem (CID 174889683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).