(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid

C16H28O4 — CID 58128297

IUPAC(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid
SMILESC=CCCCCCCOC(=O)C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-9-10-11-20-14(17)12-13(15(18)19)16(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,19)/t13-/m1/s1
InChIKeyIETXOEOGUOQLKA-CYBMUJFWSA-N
MW284.40 g/mol
LogP3.80
Rot. Bonds10

About (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid

(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid (PubChem CID 58128297) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid
PubChem CID58128297
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid
SMILESC=CCCCCCCOC(=O)C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-9-10-11-20-14(17)12-13(15(18)19)16(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,19)/t13-/m1/s1
InChIKeyIETXOEOGUOQLKA-CYBMUJFWSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid (CID 58128297) is (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid is C=CCCCCCCOC(=O)C[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid?
The InChIKey is IETXOEOGUOQLKA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-6-7-8-9-10-11-20-14(17)12-13(15(18)19)16(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid?
(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid is sourced from PubChem (CID 58128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).