1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol

C13H24O5 — CID 134930757

IUPAC1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol
SMILESC=CC(OCC)(OCC)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O5/c1-6-13(15-7-2,16-8-3)11(14)10-9-17-12(4,5)18-10/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11?/m1/s1
InChIKeyJRIXUOHVFHYTTD-NFJWQWPMSA-N
MW260.33 g/mol
LogP1.45
Rot. Bonds7

About 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol (PubChem CID 134930757) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol
PubChem CID134930757
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol
SMILESC=CC(OCC)(OCC)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O5/c1-6-13(15-7-2,16-8-3)11(14)10-9-17-12(4,5)18-10/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11?/m1/s1
InChIKeyJRIXUOHVFHYTTD-NFJWQWPMSA-N
XLogP1.45
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5,6-Dideoxy-1,2-O-isopropylidenehex-5-enofuranose
CID 111283
(1S)-1-[(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10899994
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10920969
(4R,5S)-(2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-YL)methan-1-OL
CID 11051924
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11229054
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11321231
2,2-Dimethyl-alpha-2-propenyl-1,3-dioxolane-4-methanol
CID 12641532
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
Gkexxsplhbskeg-kvpketbzsa-
CID 11788694
5,6-Dideoxy-1,2-O-isopropylidene-alpha-D-xylo-hex-5-enofuranose
CID 10631404
(R)-1-((4R,5S)-2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 11063164

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol?
The IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol (CID 134930757) is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol is C=CC(OCC)(OCC)C(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol?
The InChIKey is JRIXUOHVFHYTTD-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H24O5/c1-6-13(15-7-2,16-8-3)11(14)10-9-17-12(4,5)18-10/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11?/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol?
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol has a molecular weight of 260.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diethoxybut-3-en-1-ol is sourced from PubChem (CID 134930757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).