7-(4-formylphenoxy)heptanoic acid

C14H18O4 — CID 169448959

IUPAC7-(4-formylphenoxy)heptanoic acid
SMILESO=Cc1ccc(OCCCCCCC(=O)O)cc1
InChIInChI=1S/C14H18O4/c15-11-12-6-8-13(9-7-12)18-10-4-2-1-3-5-14(16)17/h6-9,11H,1-5,10H2,(H,16,17)
InChIKeyJMHIBSWCWCZLPJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.91
Rot. Bonds9

About 7-(4-formylphenoxy)heptanoic acid

7-(4-formylphenoxy)heptanoic acid (PubChem CID 169448959) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 7-(4-formylphenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(4-formylphenoxy)heptanoic acid
PubChem CID169448959
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name7-(4-formylphenoxy)heptanoic acid
SMILESO=Cc1ccc(OCCCCCCC(=O)O)cc1
InChIInChI=1S/C14H18O4/c15-11-12-6-8-13(9-7-12)18-10-4-2-1-3-5-14(16)17/h6-9,11H,1-5,10H2,(H,16,17)
InChIKeyJMHIBSWCWCZLPJ-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
5-(4-formylphenoxy)pentanehydrazide
CID 63569079
9-phenoxynonanoic acid
CID 15887638
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
5-(4-iodophenoxy)pentanoic acid
CID 22915460

Frequently Asked Questions

What is the IUPAC name of 7-(4-formylphenoxy)heptanoic acid?
The IUPAC name of 7-(4-formylphenoxy)heptanoic acid (CID 169448959) is 7-(4-formylphenoxy)heptanoic acid.
What is the SMILES notation for 7-(4-formylphenoxy)heptanoic acid?
The canonical SMILES for 7-(4-formylphenoxy)heptanoic acid is O=Cc1ccc(OCCCCCCC(=O)O)cc1.
What is the InChIKey of 7-(4-formylphenoxy)heptanoic acid?
The InChIKey is JMHIBSWCWCZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-11-12-6-8-13(9-7-12)18-10-4-2-1-3-5-14(16)17/h6-9,11H,1-5,10H2,(H,16,17).
What are the key properties of 7-(4-formylphenoxy)heptanoic acid?
7-(4-formylphenoxy)heptanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-formylphenoxy)heptanoic acid is sourced from PubChem (CID 169448959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).