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

C9H16O3 — CID 10866792

IUPAC(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-7(10)5-8-6-11-9(2,3)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyZDNFJSHYSLRIFQ-SFYZADRCSA-N
MW172.22 g/mol
LogP1.07
Rot. Bonds3

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

(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (PubChem CID 10866792) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
PubChem CID10866792
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-7(10)5-8-6-11-9(2,3)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyZDNFJSHYSLRIFQ-SFYZADRCSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol with MolForge

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Related Compounds

5-(2-Methyl-1,3-dioxolan-2-yl)pent-1-en-3-ol
CID 10057979
(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
(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
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10583056
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
1-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 10419437
1-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 10920779
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10920969
(R)-1-((4R,5S)-2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 11063164
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11229054
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 155185118

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The IUPAC name of (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (CID 10866792) is (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.
What is the SMILES notation for (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The canonical SMILES for (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is C=C[C@@H](O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The InChIKey is ZDNFJSHYSLRIFQ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7(10)5-8-6-11-9(2,3)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol has a molecular weight of 172.22 g/mol, XLogP of 1.07, 3 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-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is sourced from PubChem (CID 10866792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).