(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol

C11H20O3 — CID 10867343

IUPAC(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C11H20O3/c1-4-9(12)7-10-8-13-11(5-2,6-3)14-10/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyJFMDFXYPTLXYFU-ZJUUUORDSA-N
MW200.28 g/mol
LogP1.86
Rot. Bonds5

About (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol

(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (PubChem CID 10867343) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
PubChem CID10867343
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C11H20O3/c1-4-9(12)7-10-8-13-11(5-2,6-3)14-10/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyJFMDFXYPTLXYFU-ZJUUUORDSA-N
XLogP1.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.86
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

(2S)-1-[(2S)-oxiran-2-yl]but-3-en-2-ol
CID 10887864
1-(oxiran-2-yl)but-3-en-2-ol
CID 11051612
(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane
CID 11807504
(2,2-diethyl-1,3-dioxolan-4-yl)methanamine
CID 23170380
(1S,2S)-1,2-bis[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 15929605
8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one
CID 10386422
1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10750187
(4S)-2,2-diethyl-4-(2-methoxyethyl)-1,3-dioxolane
CID 131860944
2-ethyl-4-(prop-2-enoxymethyl)-2-propyl-1,3-dioxolane
CID 89471850
S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
CID 87982834
bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane
CID 158433915
(2-ethyl-2-pentyl-1,3-dioxolan-4-yl)methanol
CID 21980

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The IUPAC name of (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (CID 10867343) is (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.
What is the SMILES notation for (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The canonical SMILES for (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is C=C[C@@H](O)C[C@H]1COC(CC)(CC)O1.
What is the InChIKey of (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The InChIKey is JFMDFXYPTLXYFU-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-9(12)7-10-8-13-11(5-2,6-3)14-10/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+/m1/s1.
What are the key properties of (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol has a molecular weight of 200.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is sourced from PubChem (CID 10867343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).