6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid

C18H28O3 — CID 107668766

IUPAC6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
SMILESCCC(C)c1ccc(OCCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H28O3/c1-5-14(2)15-8-10-16(11-9-15)21-13-7-6-12-18(3,4)17(19)20/h8-11,14H,5-7,12-13H2,1-4H3,(H,19,20)
InChIKeySLIRGIBGCAGDOB-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.86
Rot. Bonds9

About 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid

6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid (PubChem CID 107668766) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
PubChem CID107668766
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
SMILESCCC(C)c1ccc(OCCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H28O3/c1-5-14(2)15-8-10-16(11-9-15)21-13-7-6-12-18(3,4)17(19)20/h8-11,14H,5-7,12-13H2,1-4H3,(H,19,20)
InChIKeySLIRGIBGCAGDOB-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.86
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

6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
CID 107667958
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
CID 158403719
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672

Frequently Asked Questions

What is the IUPAC name of 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid (CID 107668766) is 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid is CCC(C)c1ccc(OCCCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid?
The InChIKey is SLIRGIBGCAGDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-14(2)15-8-10-16(11-9-15)21-13-7-6-12-18(3,4)17(19)20/h8-11,14H,5-7,12-13H2,1-4H3,(H,19,20).
What are the key properties of 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid?
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 107668766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).