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

C11H18O3 — CID 46180359

IUPAC1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
SMILESC=CCC(O)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C11H18O3/c1-5-7-8(12)10-9(6-2)13-11(3,4)14-10/h5-6,8-10,12H,1-2,7H2,3-4H3/t8?,9-,10+/m1/s1
InChIKeyLDYFCGZEQANHAO-XVBQNVSMSA-N
MW198.26 g/mol
LogP1.63
Rot. Bonds4

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

1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol (PubChem CID 46180359) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
PubChem CID46180359
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
SMILESC=CCC(O)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C11H18O3/c1-5-7-8(12)10-9(6-2)13-11(3,4)14-10/h5-6,8-10,12H,1-2,7H2,3-4H3/t8?,9-,10+/m1/s1
InChIKeyLDYFCGZEQANHAO-XVBQNVSMSA-N
XLogP1.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-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
(4R,5S)-(2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-YL)methan-1-OL
CID 11051924
(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
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(4R,5R,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 71573609
(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 129321816
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The IUPAC name of 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol (CID 46180359) is 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The canonical SMILES for 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol is C=CCC(O)[C@@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The InChIKey is LDYFCGZEQANHAO-XVBQNVSMSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7-8(12)10-9(6-2)13-11(3,4)14-10/h5-6,8-10,12H,1-2,7H2,3-4H3/t8?,9-,10+/m1/s1.
What are the key properties of 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol has a molecular weight of 198.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol is sourced from PubChem (CID 46180359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).