butanoic acid;3-phenylprop-2-en-1-ol

C13H18O3 — CID 175086989

IUPACbutanoic acid;3-phenylprop-2-en-1-ol
SMILESCCCC(=O)O.OCC=Cc1ccccc1
InChIInChI=1S/C9H10O.C4H8O2/c10-8-4-7-9-5-2-1-3-6-9;1-2-3-4(5)6/h1-7,10H,8H2;2-3H2,1H3,(H,5,6)
InChIKeyGUHATHXDAXYMRC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds4

About butanoic acid;3-phenylprop-2-en-1-ol

butanoic acid;3-phenylprop-2-en-1-ol (PubChem CID 175086989) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is butanoic acid;3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Namebutanoic acid;3-phenylprop-2-en-1-ol
PubChem CID175086989
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namebutanoic acid;3-phenylprop-2-en-1-ol
SMILESCCCC(=O)O.OCC=Cc1ccccc1
InChIInChI=1S/C9H10O.C4H8O2/c10-8-4-7-9-5-2-1-3-6-9;1-2-3-4(5)6/h1-7,10H,8H2;2-3H2,1H3,(H,5,6)
InChIKeyGUHATHXDAXYMRC-UHFFFAOYSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-5-phenylpent-4-enoic acid
CID 5370650
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
3-[3-(3-hydroxyprop-1-enyl)phenyl]propanoic acid
CID 169453778
CID 173460616
CID 173460616
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
ethanol;3-phenylprop-2-enoic acid
CID 158830805
benzene;but-1-enylbenzene
CID 157481332
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
N-(3-phenylprop-2-enyl)hexanamide
CID 54485378
3-[cyclopropyl-[(E)-3-phenylprop-2-enyl]amino]propanoic acid
CID 60839035

Frequently Asked Questions

What is the IUPAC name of butanoic acid;3-phenylprop-2-en-1-ol?
The IUPAC name of butanoic acid;3-phenylprop-2-en-1-ol (CID 175086989) is butanoic acid;3-phenylprop-2-en-1-ol.
What is the SMILES notation for butanoic acid;3-phenylprop-2-en-1-ol?
The canonical SMILES for butanoic acid;3-phenylprop-2-en-1-ol is CCCC(=O)O.OCC=Cc1ccccc1.
What is the InChIKey of butanoic acid;3-phenylprop-2-en-1-ol?
The InChIKey is GUHATHXDAXYMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C4H8O2/c10-8-4-7-9-5-2-1-3-6-9;1-2-3-4(5)6/h1-7,10H,8H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;3-phenylprop-2-en-1-ol?
butanoic acid;3-phenylprop-2-en-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;3-phenylprop-2-en-1-ol is sourced from PubChem (CID 175086989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).