2-[(E)-hex-2-enoxy]hexanoic acid

C12H22O3 — CID 175496404

IUPAC2-[(E)-hex-2-enoxy]hexanoic acid
SMILESCCC/C=C/COC(CCCC)C(=O)O
InChIInChI=1S/C12H22O3/c1-3-5-7-8-10-15-11(12(13)14)9-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,13,14)/b8-7+
InChIKeyBSRNCDMLKPDPFE-BQYQJAHWSA-N
MW214.30 g/mol
LogP3.00
Rot. Bonds9

About 2-[(E)-hex-2-enoxy]hexanoic acid

2-[(E)-hex-2-enoxy]hexanoic acid (PubChem CID 175496404) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-[(E)-hex-2-enoxy]hexanoic acid.

Molecular Properties

Compound Name2-[(E)-hex-2-enoxy]hexanoic acid
PubChem CID175496404
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-[(E)-hex-2-enoxy]hexanoic acid
SMILESCCC/C=C/COC(CCCC)C(=O)O
InChIInChI=1S/C12H22O3/c1-3-5-7-8-10-15-11(12(13)14)9-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,13,14)/b8-7+
InChIKeyBSRNCDMLKPDPFE-BQYQJAHWSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.00
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-[(E)-hex-2-enoxy]hexanoic acid?
The IUPAC name of 2-[(E)-hex-2-enoxy]hexanoic acid (CID 175496404) is 2-[(E)-hex-2-enoxy]hexanoic acid.
What is the SMILES notation for 2-[(E)-hex-2-enoxy]hexanoic acid?
The canonical SMILES for 2-[(E)-hex-2-enoxy]hexanoic acid is CCC/C=C/COC(CCCC)C(=O)O.
What is the InChIKey of 2-[(E)-hex-2-enoxy]hexanoic acid?
The InChIKey is BSRNCDMLKPDPFE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-7-8-10-15-11(12(13)14)9-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,13,14)/b8-7+.
What are the key properties of 2-[(E)-hex-2-enoxy]hexanoic acid?
2-[(E)-hex-2-enoxy]hexanoic acid has a molecular weight of 214.30 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-2-enoxy]hexanoic acid is sourced from PubChem (CID 175496404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).