(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one

C8H12O3 — CID 11829682

IUPAC(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one
SMILESC=CCC[C@@]1(C)COC(=O)O1
InChIInChI=1S/C8H12O3/c1-3-4-5-8(2)6-10-7(9)11-8/h3H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyINIYQIBYFCDDLN-QMMMGPOBSA-N
MW156.18 g/mol
LogP1.88
Rot. Bonds3

About (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one

(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one (PubChem CID 11829682) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one
PubChem CID11829682
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one
SMILESC=CCC[C@@]1(C)COC(=O)O1
InChIInChI=1S/C8H12O3/c1-3-4-5-8(2)6-10-7(9)11-8/h3H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyINIYQIBYFCDDLN-QMMMGPOBSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one?
The IUPAC name of (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one (CID 11829682) is (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one is C=CCC[C@@]1(C)COC(=O)O1.
What is the InChIKey of (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one?
The InChIKey is INIYQIBYFCDDLN-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-5-8(2)6-10-7(9)11-8/h3H,1,4-6H2,2H3/t8-/m0/s1.
What are the key properties of (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one?
(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one has a molecular weight of 156.18 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 11829682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).