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

C12H24O4 — CID 123915036

IUPAC(5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol
SMILESCCOC(CO[C@@H](C)CC=CCO)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/t11-/m0/s1
InChIKeyIUWFJFVVZGERMC-NSHDSACASA-N
MW232.32 g/mol
LogP1.73
Rot. Bonds10

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

(5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol (PubChem CID 123915036) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol.

Molecular Properties

Compound Name(5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol
PubChem CID123915036
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name(5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol
SMILESCCOC(CO[C@@H](C)CC=CCO)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/t11-/m0/s1
InChIKeyIUWFJFVVZGERMC-NSHDSACASA-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 (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
The IUPAC name of (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol (CID 123915036) is (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol.
What is the SMILES notation for (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
The canonical SMILES for (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol is CCOC(CO[C@@H](C)CC=CCO)OCC.
What is the InChIKey of (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
The InChIKey is IUWFJFVVZGERMC-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol?
(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 (5S)-5-(2,2-diethoxyethoxy)hex-2-en-1-ol is sourced from PubChem (CID 123915036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).