(4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane

C10H18O2 — CID 134895993

IUPAC(4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C10H18O2/c1-5-6-7-9-8(2)11-10(3,4)12-9/h6-9H,5H2,1-4H3/b7-6+/t8-,9+/m1/s1
InChIKeyFBXGLAPASAGXTA-BXELRRQVSA-N
MW170.25 g/mol
LogP2.49
Rot. Bonds2

About (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane

(4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 134895993) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane
PubChem CID134895993
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C10H18O2/c1-5-6-7-9-8(2)11-10(3,4)12-9/h6-9H,5H2,1-4H3/b7-6+/t8-,9+/m1/s1
InChIKeyFBXGLAPASAGXTA-BXELRRQVSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane (CID 134895993) is (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane is CC/C=C/[C@@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is FBXGLAPASAGXTA-BXELRRQVSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-9-8(2)11-10(3,4)12-9/h6-9H,5H2,1-4H3/b7-6+/t8-,9+/m1/s1.
What are the key properties of (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane?
(4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 170.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(E)-but-1-enyl]-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 134895993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).