(E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol

C12H24O4 — CID 90198624

IUPAC(E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol
SMILESCCOC(CO[C@@H](C)C/C=C/CO)OCC
InChIInChI=1S/C12H24O4/c1-4-14-12(15-5-2)10-16-11(3)8-6-7-9-13/h6-7,11-13H,4-5,8-10H2,1-3H3/b7-6+/t11-/m0/s1
InChIKeyIUWFJFVVZGERMC-MLRMMBSGSA-N
MW232.32 g/mol
LogP1.73
Rot. Bonds10

About (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol

(E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol (PubChem CID 90198624) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol.

Molecular Properties

Compound Name(E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol
PubChem CID90198624
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name(E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol
SMILESCCOC(CO[C@@H](C)C/C=C/CO)OCC
InChIInChI=1S/C12H24O4/c1-4-14-12(15-5-2)10-16-11(3)8-6-7-9-13/h6-7,11-13H,4-5,8-10H2,1-3H3/b7-6+/t11-/m0/s1
InChIKeyIUWFJFVVZGERMC-MLRMMBSGSA-N
XLogP1.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
The IUPAC name of (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol (CID 90198624) is (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol.
What is the SMILES notation for (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
The canonical SMILES for (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol is CCOC(CO[C@@H](C)C/C=C/CO)OCC.
What is the InChIKey of (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
The InChIKey is IUWFJFVVZGERMC-MLRMMBSGSA-N. The full InChI is InChI=1S/C12H24O4/c1-4-14-12(15-5-2)10-16-11(3)8-6-7-9-13/h6-7,11-13H,4-5,8-10H2,1-3H3/b7-6+/t11-/m0/s1.
What are the key properties of (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
(E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol has a molecular weight of 232.32 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol is sourced from PubChem (CID 90198624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).