(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane

C10H15BrO2 — CID 15922948

IUPAC(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C(/C=C\[C@H]1COC(C)(C)O1)CBr
InChIInChI=1S/C10H15BrO2/c1-8(6-11)4-5-9-7-12-10(2,3)13-9/h4-5,9H,1,6-7H2,2-3H3/b5-4-/t9-/m0/s1
InChIKeyYXGIWFLBRAXOQY-WBSSQXGSSA-N
MW247.13 g/mol
LogP2.65
Rot. Bonds3

About (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 15922948) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID15922948
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C(/C=C\[C@H]1COC(C)(C)O1)CBr
InChIInChI=1S/C10H15BrO2/c1-8(6-11)4-5-9-7-12-10(2,3)13-9/h4-5,9H,1,6-7H2,2-3H3/b5-4-/t9-/m0/s1
InChIKeyYXGIWFLBRAXOQY-WBSSQXGSSA-N
XLogP2.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane (CID 15922948) is (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane is C=C(/C=C\[C@H]1COC(C)(C)O1)CBr.
What is the InChIKey of (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is YXGIWFLBRAXOQY-WBSSQXGSSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-8(6-11)4-5-9-7-12-10(2,3)13-9/h4-5,9H,1,6-7H2,2-3H3/b5-4-/t9-/m0/s1.
What are the key properties of (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 247.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 15922948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).