ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate

C16H28O3 — CID 165457413

IUPACethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)/C1=C/CCCCCCCCCC1
InChIInChI=1S/C16H28O3/c1-2-19-16(18)15(17)14-12-10-8-6-4-3-5-7-9-11-13-14/h12,15,17H,2-11,13H2,1H3/b14-12+
InChIKeyZESOXQBUNNTPJG-WYMLVPIESA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds3

About ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate

ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate (PubChem CID 165457413) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
PubChem CID165457413
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)/C1=C/CCCCCCCCCC1
InChIInChI=1S/C16H28O3/c1-2-19-16(18)15(17)14-12-10-8-6-4-3-5-7-9-11-13-14/h12,15,17H,2-11,13H2,1H3/b14-12+
InChIKeyZESOXQBUNNTPJG-WYMLVPIESA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate (CID 165457413) is ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate is CCOC(=O)C(O)/C1=C/CCCCCCCCCC1.
What is the InChIKey of ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate?
The InChIKey is ZESOXQBUNNTPJG-WYMLVPIESA-N. The full InChI is InChI=1S/C16H28O3/c1-2-19-16(18)15(17)14-12-10-8-6-4-3-5-7-9-11-13-14/h12,15,17H,2-11,13H2,1H3/b14-12+.
What are the key properties of ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate?
ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate has a molecular weight of 268.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 165457413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).