methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid

C25H34O5 — CID 175110743

IUPACmethyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
SMILESCCCCCCOc1cccc(CCC(=O)OC)c1.O=C(O)CCc1ccccc1
InChIInChI=1S/C16H24O3.C9H10O2/c1-3-4-5-6-12-19-15-9-7-8-14(13-15)10-11-16(17)18-2;10-9(11)7-6-8-4-2-1-3-5-8/h7-9,13H,3-6,10-12H2,1-2H3;1-5H,6-7H2,(H,10,11)
InChIKeyQYKBMJANHGUDSO-UHFFFAOYSA-N
MW414.54 g/mol
LogP5.46
Rot. Bonds12

About methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid

methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid (PubChem CID 175110743) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid.

Molecular Properties

Compound Namemethyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
PubChem CID175110743
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
SMILESCCCCCCOc1cccc(CCC(=O)OC)c1.O=C(O)CCc1ccccc1
InChIInChI=1S/C16H24O3.C9H10O2/c1-3-4-5-6-12-19-15-9-7-8-14(13-15)10-11-16(17)18-2;10-9(11)7-6-8-4-2-1-3-5-8/h7-9,13H,3-6,10-12H2,1-2H3;1-5H,6-7H2,(H,10,11)
InChIKeyQYKBMJANHGUDSO-UHFFFAOYSA-N
XLogP5.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
2-(3-octoxyphenyl)acetic acid
CID 11975056
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
2-(3-octoxyphenyl)ethanol
CID 141227544
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid?
The IUPAC name of methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid (CID 175110743) is methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid.
What is the SMILES notation for methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid?
The canonical SMILES for methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid is CCCCCCOc1cccc(CCC(=O)OC)c1.O=C(O)CCc1ccccc1.
What is the InChIKey of methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid?
The InChIKey is QYKBMJANHGUDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C9H10O2/c1-3-4-5-6-12-19-15-9-7-8-14(13-15)10-11-16(17)18-2;10-9(11)7-6-8-4-2-1-3-5-8/h7-9,13H,3-6,10-12H2,1-2H3;1-5H,6-7H2,(H,10,11).
What are the key properties of methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid?
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid has a molecular weight of 414.54 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid is sourced from PubChem (CID 175110743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).