2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid

C17H26O3 — CID 175457388

IUPAC2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
SMILESCc1cc(CCCCCC(C)C)ccc1OCC(=O)O
InChIInChI=1S/C17H26O3/c1-13(2)7-5-4-6-8-15-9-10-16(14(3)11-15)20-12-17(18)19/h9-11,13H,4-8,12H2,1-3H3,(H,18,19)
InChIKeyOPOSXBCXDZHKSH-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.22
Rot. Bonds9

About 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid

2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid (PubChem CID 175457388) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
PubChem CID175457388
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
SMILESCc1cc(CCCCCC(C)C)ccc1OCC(=O)O
InChIInChI=1S/C17H26O3/c1-13(2)7-5-4-6-8-15-9-10-16(14(3)11-15)20-12-17(18)19/h9-11,13H,4-8,12H2,1-3H3,(H,18,19)
InChIKeyOPOSXBCXDZHKSH-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.22
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

2-methyl-4-(6-methylheptyl)phenol
CID 154140199
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
CID 142267675
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
4-(6-methylheptyl)benzoic acid
CID 70349425
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
CID 87538558
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
CID 69490227
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid (CID 175457388) is 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid is Cc1cc(CCCCCC(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid?
The InChIKey is OPOSXBCXDZHKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)7-5-4-6-8-15-9-10-16(14(3)11-15)20-12-17(18)19/h9-11,13H,4-8,12H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid?
2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid has a molecular weight of 278.39 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid is sourced from PubChem (CID 175457388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).