3-(2-methylhex-5-en-3-yloxy)butanoic acid

C11H20O3 — CID 560138

IUPAC3-(2-methylhex-5-en-3-yloxy)butanoic acid
SMILESC=CCC(OC(C)CC(=O)O)C(C)C
InChIInChI=1S/C11H20O3/c1-5-6-10(8(2)3)14-9(4)7-11(12)13/h5,8-10H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyIOXHFUOYBJJCMA-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.47
Rot. Bonds7

About 3-(2-methylhex-5-en-3-yloxy)butanoic acid

3-(2-methylhex-5-en-3-yloxy)butanoic acid (PubChem CID 560138) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(2-methylhex-5-en-3-yloxy)butanoic acid.

Molecular Properties

Compound Name3-(2-methylhex-5-en-3-yloxy)butanoic acid
PubChem CID560138
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-(2-methylhex-5-en-3-yloxy)butanoic acid
SMILESC=CCC(OC(C)CC(=O)O)C(C)C
InChIInChI=1S/C11H20O3/c1-5-6-10(8(2)3)14-9(4)7-11(12)13/h5,8-10H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyIOXHFUOYBJJCMA-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.47
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 3-(2-methylhex-5-en-3-yloxy)butanoic acid?
The IUPAC name of 3-(2-methylhex-5-en-3-yloxy)butanoic acid (CID 560138) is 3-(2-methylhex-5-en-3-yloxy)butanoic acid.
What is the SMILES notation for 3-(2-methylhex-5-en-3-yloxy)butanoic acid?
The canonical SMILES for 3-(2-methylhex-5-en-3-yloxy)butanoic acid is C=CCC(OC(C)CC(=O)O)C(C)C.
What is the InChIKey of 3-(2-methylhex-5-en-3-yloxy)butanoic acid?
The InChIKey is IOXHFUOYBJJCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-10(8(2)3)14-9(4)7-11(12)13/h5,8-10H,1,6-7H2,2-4H3,(H,12,13).
What are the key properties of 3-(2-methylhex-5-en-3-yloxy)butanoic acid?
3-(2-methylhex-5-en-3-yloxy)butanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhex-5-en-3-yloxy)butanoic acid is sourced from PubChem (CID 560138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).