2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid

C20H38O3 — CID 88961650

IUPAC2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid
SMILESC/C=C(\CCC(C)OCC(=O)O)C(CC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C20H38O3/c1-9-16(12-11-15(3)23-14-18(21)22)17(19(4,5)6)13-20(7,8)10-2/h9,15,17H,10-14H2,1-8H3,(H,21,22)/b16-9+
InChIKeySTRYWMOQUSRUGY-CXUHLZMHSA-N
MW326.52 g/mol
LogP5.69
Rot. Bonds10

About 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid

2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid (PubChem CID 88961650) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid
PubChem CID88961650
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid
SMILESC/C=C(\CCC(C)OCC(=O)O)C(CC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C20H38O3/c1-9-16(12-11-15(3)23-14-18(21)22)17(19(4,5)6)13-20(7,8)10-2/h9,15,17H,10-14H2,1-8H3,(H,21,22)/b16-9+
InChIKeySTRYWMOQUSRUGY-CXUHLZMHSA-N
XLogP5.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid?
The IUPAC name of 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid (CID 88961650) is 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid is C/C=C(\CCC(C)OCC(=O)O)C(CC(C)(C)CC)C(C)(C)C.
What is the InChIKey of 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid?
The InChIKey is STRYWMOQUSRUGY-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H38O3/c1-9-16(12-11-15(3)23-14-18(21)22)17(19(4,5)6)13-20(7,8)10-2/h9,15,17H,10-14H2,1-8H3,(H,21,22)/b16-9+.
What are the key properties of 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid?
2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid has a molecular weight of 326.52 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid is sourced from PubChem (CID 88961650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).