2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol

C12H22O3 — CID 10375956

IUPAC2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
SMILESC=CCC[C@@H]1OC(C)(C)O[C@H]1C(C)(C)O
InChIInChI=1S/C12H22O3/c1-6-7-8-9-10(11(2,3)13)15-12(4,5)14-9/h6,9-10,13H,1,7-8H2,2-5H3/t9-,10+/m0/s1
InChIKeyLJXIXSVTVCOLEZ-VHSXEESVSA-N
MW214.30 g/mol
LogP2.24
Rot. Bonds4

About 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol

2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol (PubChem CID 10375956) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
PubChem CID10375956
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
SMILESC=CCC[C@@H]1OC(C)(C)O[C@H]1C(C)(C)O
InChIInChI=1S/C12H22O3/c1-6-7-8-9-10(11(2,3)13)15-12(4,5)14-9/h6,9-10,13H,1,7-8H2,2-5H3/t9-,10+/m0/s1
InChIKeyLJXIXSVTVCOLEZ-VHSXEESVSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol with MolForge

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Related Compounds

4-(2,2-Dimethyl-1,3-dioxolan-4-yl)hepta-1,6-dien-4-ol
CID 12186232
(1R,2R)-2-methyl-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)but-3-en-1-ol
CID 10513443
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 11275459
1,2-Dideoxy-2-ethenyl-4,5-O-(1-methylethylidene)-D-erythro-pentitol
CID 11321379
(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 11435376
(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428078
(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428080
(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428081
(2S,3R)-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)pent-4-en-2-ol
CID 25147325
(1S,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 131132551
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 131215082
(1S,2R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-3-en-1-ol
CID 135039848

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The IUPAC name of 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol (CID 10375956) is 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol.
What is the SMILES notation for 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The canonical SMILES for 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol is C=CCC[C@@H]1OC(C)(C)O[C@H]1C(C)(C)O.
What is the InChIKey of 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The InChIKey is LJXIXSVTVCOLEZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-7-8-9-10(11(2,3)13)15-12(4,5)14-9/h6,9-10,13H,1,7-8H2,2-5H3/t9-,10+/m0/s1.
What are the key properties of 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol has a molecular weight of 214.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol is sourced from PubChem (CID 10375956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).