(4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane

C12H18Br2O2 — CID 10618085

IUPAC(4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane
SMILESC=CCCC[C@@H]1OC(C)(C)O[C@H]1C=C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-4-5-6-7-9-10(8-11(13)14)16-12(2,3)15-9/h4,8-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyGXWDXXTZGGEEBM-UWVGGRQHSA-N
MW354.08 g/mol
LogP4.49
Rot. Bonds5

About (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane

(4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane (PubChem CID 10618085) has the molecular formula C12H18Br2O2 and a molecular weight of 354.08 g/mol. Its IUPAC name is (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane
PubChem CID10618085
Molecular FormulaC12H18Br2O2
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Name(4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane
SMILESC=CCCC[C@@H]1OC(C)(C)O[C@H]1C=C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-4-5-6-7-9-10(8-11(13)14)16-12(2,3)15-9/h4,8-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyGXWDXXTZGGEEBM-UWVGGRQHSA-N
XLogP4.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane (CID 10618085) is (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane is C=CCCC[C@@H]1OC(C)(C)O[C@H]1C=C(Br)Br.
What is the InChIKey of (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane?
The InChIKey is GXWDXXTZGGEEBM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18Br2O2/c1-4-5-6-7-9-10(8-11(13)14)16-12(2,3)15-9/h4,8-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1.
What are the key properties of (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane?
(4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane has a molecular weight of 354.08 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-pent-4-enyl-1,3-dioxolane is sourced from PubChem (CID 10618085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).