6-(4-heptylphenoxy)heptanoic acid

C20H32O3 — CID 22902780

IUPAC6-(4-heptylphenoxy)heptanoic acid
SMILESCCCCCCCc1ccc(OC(C)CCCCC(=O)O)cc1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-11-18-13-15-19(16-14-18)23-17(2)10-8-9-12-20(21)22/h13-17H,3-12H2,1-2H3,(H,21,22)
InChIKeyBNFRGEXIYCAZGW-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.61
Rot. Bonds13

About 6-(4-heptylphenoxy)heptanoic acid

6-(4-heptylphenoxy)heptanoic acid (PubChem CID 22902780) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 6-(4-heptylphenoxy)heptanoic acid.

Molecular Properties

Compound Name6-(4-heptylphenoxy)heptanoic acid
PubChem CID22902780
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name6-(4-heptylphenoxy)heptanoic acid
SMILESCCCCCCCc1ccc(OC(C)CCCCC(=O)O)cc1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-11-18-13-15-19(16-14-18)23-17(2)10-8-9-12-20(21)22/h13-17H,3-12H2,1-2H3,(H,21,22)
InChIKeyBNFRGEXIYCAZGW-UHFFFAOYSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.61
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

[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
2-(4-octylphenoxy)propanoic acid
CID 158773320
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
2-(4-nonylphenyl)octanedioic acid
CID 139433835
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915
2-(4-heptan-2-yloxyphenyl)acetyl chloride
CID 162023754
2-(4-hexan-2-yloxyphenyl)ethanol
CID 123674677
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
CID 54040841
2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate
CID 91555651

Frequently Asked Questions

What is the IUPAC name of 6-(4-heptylphenoxy)heptanoic acid?
The IUPAC name of 6-(4-heptylphenoxy)heptanoic acid (CID 22902780) is 6-(4-heptylphenoxy)heptanoic acid.
What is the SMILES notation for 6-(4-heptylphenoxy)heptanoic acid?
The canonical SMILES for 6-(4-heptylphenoxy)heptanoic acid is CCCCCCCc1ccc(OC(C)CCCCC(=O)O)cc1.
What is the InChIKey of 6-(4-heptylphenoxy)heptanoic acid?
The InChIKey is BNFRGEXIYCAZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-6-7-11-18-13-15-19(16-14-18)23-17(2)10-8-9-12-20(21)22/h13-17H,3-12H2,1-2H3,(H,21,22).
What are the key properties of 6-(4-heptylphenoxy)heptanoic acid?
6-(4-heptylphenoxy)heptanoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-heptylphenoxy)heptanoic acid is sourced from PubChem (CID 22902780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).