4-(4,4-dimethylpentan-2-yloxy)benzoic acid

C14H20O3 — CID 144989125

IUPAC4-(4,4-dimethylpentan-2-yloxy)benzoic acid
SMILESCC(CC(C)(C)C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-10(9-14(2,3)4)17-12-7-5-11(6-8-12)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyFKAUCMIJSATJNU-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.59
Rot. Bonds4

About 4-(4,4-dimethylpentan-2-yloxy)benzoic acid

4-(4,4-dimethylpentan-2-yloxy)benzoic acid (PubChem CID 144989125) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(4,4-dimethylpentan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylpentan-2-yloxy)benzoic acid
PubChem CID144989125
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-(4,4-dimethylpentan-2-yloxy)benzoic acid
SMILESCC(CC(C)(C)C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-10(9-14(2,3)4)17-12-7-5-11(6-8-12)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyFKAUCMIJSATJNU-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yloxybenzoic acid
CID 5132695
4-hexan-2-yloxybenzoic acid
CID 19593666
4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid
CID 139842101
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
4-but-3-yn-2-yloxybenzoic acid
CID 106794632
3-amino-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)hexan-1-one
CID 116614614
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119186689
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]oxybenzoic acid
CID 43113684
ethane-1,1-diol;terephthalic acid
CID 68971815

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpentan-2-yloxy)benzoic acid?
The IUPAC name of 4-(4,4-dimethylpentan-2-yloxy)benzoic acid (CID 144989125) is 4-(4,4-dimethylpentan-2-yloxy)benzoic acid.
What is the SMILES notation for 4-(4,4-dimethylpentan-2-yloxy)benzoic acid?
The canonical SMILES for 4-(4,4-dimethylpentan-2-yloxy)benzoic acid is CC(CC(C)(C)C)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4,4-dimethylpentan-2-yloxy)benzoic acid?
The InChIKey is FKAUCMIJSATJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(9-14(2,3)4)17-12-7-5-11(6-8-12)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16).
What are the key properties of 4-(4,4-dimethylpentan-2-yloxy)benzoic acid?
4-(4,4-dimethylpentan-2-yloxy)benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpentan-2-yloxy)benzoic acid is sourced from PubChem (CID 144989125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).