2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid

C11H19NO3 — CID 102659690

IUPAC2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid
SMILESC=CCCCN1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-12-8-11(2,9-12)15-7-10(13)14/h3H,1,4-9H2,2H3,(H,13,14)
InChIKeyHOUUVNLLRMQEFR-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.13
Rot. Bonds7

About 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid

2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid (PubChem CID 102659690) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid
PubChem CID102659690
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid
SMILESC=CCCCN1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-12-8-11(2,9-12)15-7-10(13)14/h3H,1,4-9H2,2H3,(H,13,14)
InChIKeyHOUUVNLLRMQEFR-UHFFFAOYSA-N
XLogP1.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.13
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 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid?
The IUPAC name of 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid (CID 102659690) is 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid?
The canonical SMILES for 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid is C=CCCCN1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid?
The InChIKey is HOUUVNLLRMQEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-5-6-12-8-11(2,9-12)15-7-10(13)14/h3H,1,4-9H2,2H3,(H,13,14).
What are the key properties of 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid?
2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid has a molecular weight of 213.28 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-pent-4-enylazetidin-3-yl)oxyacetic acid is sourced from PubChem (CID 102659690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).