4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid

C17H34O4 — CID 87962949

IUPAC4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid
SMILESCCCCCC(CCC(=O)O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C17H34O4/c1-8-9-10-12-17(13-11-14(18)19,20-15(2,3)4)21-16(5,6)7/h8-13H2,1-7H3,(H,18,19)
InChIKeyMCOOXFBUEXPPLI-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.76
Rot. Bonds9

About 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid

4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid (PubChem CID 87962949) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid.

Molecular Properties

Compound Name4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid
PubChem CID87962949
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid
SMILESCCCCCC(CCC(=O)O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C17H34O4/c1-8-9-10-12-17(13-11-14(18)19,20-15(2,3)4)21-16(5,6)7/h8-13H2,1-7H3,(H,18,19)
InChIKeyMCOOXFBUEXPPLI-UHFFFAOYSA-N
XLogP4.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-butyl-4-methylundecanoic acid
CID 134441249
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
4,4-diaminododecanoic acid
CID 175505088
tridecane-1,3,3-tricarboxylic acid
CID 154094669
2,2-di(docosyl)pentanedioic acid
CID 88540847
7-hydroxy-7-methyldodecanoic acid
CID 21420590
2,2-di(undecyl)pentanedioic acid
CID 88541236
4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid
CID 175700520
hexanoic acid;2-methylpropan-2-ol
CID 161308342
4-hydroxy-4-methyloctanoic acid
CID 18462846

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid?
The IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid (CID 87962949) is 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid.
What is the SMILES notation for 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid?
The canonical SMILES for 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid is CCCCCC(CCC(=O)O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid?
The InChIKey is MCOOXFBUEXPPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-8-9-10-12-17(13-11-14(18)19,20-15(2,3)4)21-16(5,6)7/h8-13H2,1-7H3,(H,18,19).
What are the key properties of 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid?
4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid has a molecular weight of 302.46 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid is sourced from PubChem (CID 87962949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).