5-(3-heptoxyphenyl)-3-hydroxypentanoic acid

C18H28O4 — CID 101069764

IUPAC5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
SMILESCCCCCCCOc1cccc(CCC(O)CC(=O)O)c1
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-12-22-17-9-7-8-15(13-17)10-11-16(19)14-18(20)21/h7-9,13,16,19H,2-6,10-12,14H2,1H3,(H,20,21)
InChIKeyMOQCKOODDRSZCU-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.80
Rot. Bonds12

About 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid

5-(3-heptoxyphenyl)-3-hydroxypentanoic acid (PubChem CID 101069764) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
PubChem CID101069764
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
SMILESCCCCCCCOc1cccc(CCC(O)CC(=O)O)c1
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-12-22-17-9-7-8-15(13-17)10-11-16(19)14-18(20)21/h7-9,13,16,19H,2-6,10-12,14H2,1H3,(H,20,21)
InChIKeyMOQCKOODDRSZCU-UHFFFAOYSA-N
XLogP3.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-octoxyphenyl)acetic acid
CID 11975056
1-[3-(2-aminoethoxy)phenyl]heptan-3-ol
CID 71016113
2-(3-octoxyphenyl)ethanol
CID 141227544
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid
CID 70199152
4-(3-pentadecylphenoxy)butanamide
CID 22354511
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
5-(3-propylphenoxy)pentan-1-ol
CID 174619714

Frequently Asked Questions

What is the IUPAC name of 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid?
The IUPAC name of 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid (CID 101069764) is 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid.
What is the SMILES notation for 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid?
The canonical SMILES for 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid is CCCCCCCOc1cccc(CCC(O)CC(=O)O)c1.
What is the InChIKey of 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid?
The InChIKey is MOQCKOODDRSZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-5-6-12-22-17-9-7-8-15(13-17)10-11-16(19)14-18(20)21/h7-9,13,16,19H,2-6,10-12,14H2,1H3,(H,20,21).
What are the key properties of 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid?
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-heptoxyphenyl)-3-hydroxypentanoic acid is sourced from PubChem (CID 101069764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).