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

C12H20O3 — CID 132600131

IUPAC1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(O)CC(=C)C
InChIInChI=1S/C12H20O3/c1-6-10-11(9(13)7-8(2)3)15-12(4,5)14-10/h6,9-11,13H,1-2,7H2,3-5H3/t9?,10-,11+/m0/s1
InChIKeyQEIJYSNMLZMROP-QXXIUIOUSA-N
MW212.29 g/mol
LogP2.02
Rot. Bonds4

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

1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol (PubChem CID 132600131) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
PubChem CID132600131
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(O)CC(=C)C
InChIInChI=1S/C12H20O3/c1-6-10-11(9(13)7-8(2)3)15-12(4,5)14-10/h6,9-11,13H,1-2,7H2,3-5H3/t9?,10-,11+/m0/s1
InChIKeyQEIJYSNMLZMROP-QXXIUIOUSA-N
XLogP2.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.02
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

(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxy-5-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-1-ol
CID 10520206
N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
CID 102576535
(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol
CID 102459348
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 54241710
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691
(E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 25269666

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol?
The IUPAC name of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol (CID 132600131) is 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol is C=C[C@@H]1OC(C)(C)O[C@@H]1C(O)CC(=C)C.
What is the InChIKey of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol?
The InChIKey is QEIJYSNMLZMROP-QXXIUIOUSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-10-11(9(13)7-8(2)3)15-12(4,5)14-10/h6,9-11,13H,1-2,7H2,3-5H3/t9?,10-,11+/m0/s1.
What are the key properties of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol?
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol has a molecular weight of 212.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol is sourced from PubChem (CID 132600131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).