4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid

C14H20O4 — CID 55179745

IUPAC4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
SMILESCC(C)(C)OCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-14(2,3)18-10-4-9-17-12-7-5-11(6-8-12)13(15)16/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyQPSWFUBDZRVAIS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.97
Rot. Bonds6

About 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid

4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid (PubChem CID 55179745) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
PubChem CID55179745
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
SMILESCC(C)(C)OCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-14(2,3)18-10-4-9-17-12-7-5-11(6-8-12)13(15)16/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyQPSWFUBDZRVAIS-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
4-(4-methylpentoxy)benzoic acid
CID 22645282
ethane;4-octoxybenzoic acid
CID 144740890
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid (CID 55179745) is 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid is CC(C)(C)OCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid?
The InChIKey is QPSWFUBDZRVAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,3)18-10-4-9-17-12-7-5-11(6-8-12)13(15)16/h5-8H,4,9-10H2,1-3H3,(H,15,16).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid?
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid is sourced from PubChem (CID 55179745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).