7-(4-hexylphenoxy)heptanoic acid

C19H30O3 — CID 54502336

IUPAC7-(4-hexylphenoxy)heptanoic acid
SMILESCCCCCCc1ccc(OCCCCCCC(=O)O)cc1
InChIInChI=1S/C19H30O3/c1-2-3-4-7-10-17-12-14-18(15-13-17)22-16-9-6-5-8-11-19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)
InChIKeyAJWJSPYVCMAZOA-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.22
Rot. Bonds13

About 7-(4-hexylphenoxy)heptanoic acid

7-(4-hexylphenoxy)heptanoic acid (PubChem CID 54502336) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 7-(4-hexylphenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(4-hexylphenoxy)heptanoic acid
PubChem CID54502336
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name7-(4-hexylphenoxy)heptanoic acid
SMILESCCCCCCc1ccc(OCCCCCCC(=O)O)cc1
InChIInChI=1S/C19H30O3/c1-2-3-4-7-10-17-12-14-18(15-13-17)22-16-9-6-5-8-11-19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)
InChIKeyAJWJSPYVCMAZOA-UHFFFAOYSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
1-hexoxy-4-pentylbenzene
CID 54277450
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
2-(4-octylphenoxy)acetic acid
CID 27145
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
4-(4-nonylphenoxy)butanoate
CID 22965467
6-(4-butylphenoxy)hexan-2-one
CID 115492852

Frequently Asked Questions

What is the IUPAC name of 7-(4-hexylphenoxy)heptanoic acid?
The IUPAC name of 7-(4-hexylphenoxy)heptanoic acid (CID 54502336) is 7-(4-hexylphenoxy)heptanoic acid.
What is the SMILES notation for 7-(4-hexylphenoxy)heptanoic acid?
The canonical SMILES for 7-(4-hexylphenoxy)heptanoic acid is CCCCCCc1ccc(OCCCCCCC(=O)O)cc1.
What is the InChIKey of 7-(4-hexylphenoxy)heptanoic acid?
The InChIKey is AJWJSPYVCMAZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-2-3-4-7-10-17-12-14-18(15-13-17)22-16-9-6-5-8-11-19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21).
What are the key properties of 7-(4-hexylphenoxy)heptanoic acid?
7-(4-hexylphenoxy)heptanoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hexylphenoxy)heptanoic acid is sourced from PubChem (CID 54502336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).