2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid

C18H36O3 — CID 151672667

IUPAC2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCC(=O)O
InChIInChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-15(17(2,3)4)18(5,6)21-14-16(19)20/h15H,7-14H2,1-6H3,(H,19,20)
InChIKeyQYWNPMBNEUSMKB-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.28
Rot. Bonds11

About 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid

2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid (PubChem CID 151672667) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
PubChem CID151672667
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCC(=O)O
InChIInChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-15(17(2,3)4)18(5,6)21-14-16(19)20/h15H,7-14H2,1-6H3,(H,19,20)
InChIKeyQYWNPMBNEUSMKB-UHFFFAOYSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.28
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-(3-tert-butyl-2-methylundecan-2-yl)oxyethanol
CID 150498499
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
CID 151299971
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
2-(2-butyloctanoyloxy)acetic acid
CID 11601324
2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid
CID 152520579
2-(2-ethyloctanoyloxy)acetic acid
CID 87270647
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
4-tert-butylundecanoic acid
CID 175010843
2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
CID 152731804
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid?
The IUPAC name of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid (CID 151672667) is 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid?
The canonical SMILES for 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid is CCCCCCCCC(C(C)(C)C)C(C)(C)OCC(=O)O.
What is the InChIKey of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid?
The InChIKey is QYWNPMBNEUSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-15(17(2,3)4)18(5,6)21-14-16(19)20/h15H,7-14H2,1-6H3,(H,19,20).
What are the key properties of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid?
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid has a molecular weight of 300.48 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid is sourced from PubChem (CID 151672667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).