(E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol

C13H22O3 — CID 10911258

IUPAC(E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol
SMILESCCC/C=C/[C@H](O)C#CC(OCC)OCC
InChIInChI=1S/C13H22O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h8-9,12-14H,4-7H2,1-3H3/b9-8+/t12-/m0/s1
InChIKeyYVYOVCRUJBIOLA-BCPZQOPPSA-N
MW226.32 g/mol
LogP2.11
Rot. Bonds7

About (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol

(E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol (PubChem CID 10911258) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol.

Molecular Properties

Compound Name(E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol
PubChem CID10911258
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol
SMILESCCC/C=C/[C@H](O)C#CC(OCC)OCC
InChIInChI=1S/C13H22O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h8-9,12-14H,4-7H2,1-3H3/b9-8+/t12-/m0/s1
InChIKeyYVYOVCRUJBIOLA-BCPZQOPPSA-N
XLogP2.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol?
The IUPAC name of (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol (CID 10911258) is (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol.
What is the SMILES notation for (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol?
The canonical SMILES for (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol is CCC/C=C/[C@H](O)C#CC(OCC)OCC.
What is the InChIKey of (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol?
The InChIKey is YVYOVCRUJBIOLA-BCPZQOPPSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h8-9,12-14H,4-7H2,1-3H3/b9-8+/t12-/m0/s1.
What are the key properties of (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol?
(E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol has a molecular weight of 226.32 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-1,1-diethoxynon-5-en-2-yn-4-ol is sourced from PubChem (CID 10911258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).