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

C12H20O3 — CID 59753786

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

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

(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol (PubChem CID 59753786) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
PubChem CID59753786
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@](O)(C=C)CC
InChIInChI=1S/C12H20O3/c1-6-9-10(12(13,7-2)8-3)15-11(4,5)14-9/h6-7,9-10,13H,1-2,8H2,3-5H3/t9-,10-,12+/m0/s1
InChIKeyJKXFZRIESXTESV-JBLDHEPKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The IUPAC name of (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol (CID 59753786) is (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol.
What is the SMILES notation for (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The canonical SMILES for (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@](O)(C=C)CC.
What is the InChIKey of (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The InChIKey is JKXFZRIESXTESV-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-9-10(12(13,7-2)8-3)15-11(4,5)14-9/h6-7,9-10,13H,1-2,8H2,3-5H3/t9-,10-,12+/m0/s1.
What are the key properties of (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-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 (3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol is sourced from PubChem (CID 59753786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).