(2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid

C14H24O4 — CID 58128308

IUPAC(2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid
SMILESC=CCCCCOC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-8-9-18-12(15)10-11(13(16)17)14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,16,17)
InChIKeyMRZRYCTUQJELEE-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.02
Rot. Bonds8

About (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid

(2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid (PubChem CID 58128308) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid
PubChem CID58128308
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid
SMILESC=CCCCCOC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-8-9-18-12(15)10-11(13(16)17)14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,16,17)
InChIKeyMRZRYCTUQJELEE-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.02
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)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid (CID 58128308) is (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid is C=CCCCCOC(=O)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid?
The InChIKey is MRZRYCTUQJELEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-6-7-8-9-18-12(15)10-11(13(16)17)14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,16,17).
What are the key properties of (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid?
(2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hex-5-enoxy-2-oxoethyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 58128308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).