7-[4-(2-methylpropyl)phenoxy]heptanoic acid

C17H26O3 — CID 59134606

IUPAC7-[4-(2-methylpropyl)phenoxy]heptanoic acid
SMILESCC(C)Cc1ccc(OCCCCCCC(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-14(2)13-15-8-10-16(11-9-15)20-12-6-4-3-5-7-17(18)19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,19)
InChIKeyISEKENJKJUNMHN-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.30
Rot. Bonds10

About 7-[4-(2-methylpropyl)phenoxy]heptanoic acid

7-[4-(2-methylpropyl)phenoxy]heptanoic acid (PubChem CID 59134606) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 7-[4-(2-methylpropyl)phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[4-(2-methylpropyl)phenoxy]heptanoic acid
PubChem CID59134606
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name7-[4-(2-methylpropyl)phenoxy]heptanoic acid
SMILESCC(C)Cc1ccc(OCCCCCCC(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-14(2)13-15-8-10-16(11-9-15)20-12-6-4-3-5-7-17(18)19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,19)
InChIKeyISEKENJKJUNMHN-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.30
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

5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
9-phenoxynonanoic acid
CID 15887638
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methylpropyl)phenoxy]heptanoic acid?
The IUPAC name of 7-[4-(2-methylpropyl)phenoxy]heptanoic acid (CID 59134606) is 7-[4-(2-methylpropyl)phenoxy]heptanoic acid.
What is the SMILES notation for 7-[4-(2-methylpropyl)phenoxy]heptanoic acid?
The canonical SMILES for 7-[4-(2-methylpropyl)phenoxy]heptanoic acid is CC(C)Cc1ccc(OCCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[4-(2-methylpropyl)phenoxy]heptanoic acid?
The InChIKey is ISEKENJKJUNMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-14(2)13-15-8-10-16(11-9-15)20-12-6-4-3-5-7-17(18)19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,19).
What are the key properties of 7-[4-(2-methylpropyl)phenoxy]heptanoic acid?
7-[4-(2-methylpropyl)phenoxy]heptanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methylpropyl)phenoxy]heptanoic acid is sourced from PubChem (CID 59134606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).