(5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane

C12H18Br2O2 — CID 11462344

IUPAC(5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane
SMILESC=CCC1(CC=C)OC(C)(C)O[C@@H]1C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-5-7-12(8-6-2)9(10(13)14)15-11(3,4)16-12/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-/m1/s1
InChIKeyLHECVGICKGGCCQ-SECBINFHSA-N
MW354.08 g/mol
LogP4.14
Rot. Bonds5

About (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane

(5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane (PubChem CID 11462344) has the molecular formula C12H18Br2O2 and a molecular weight of 354.08 g/mol. Its IUPAC name is (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane.

Molecular Properties

Compound Name(5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane
PubChem CID11462344
Molecular FormulaC12H18Br2O2
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Name(5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane
SMILESC=CCC1(CC=C)OC(C)(C)O[C@@H]1C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-5-7-12(8-6-2)9(10(13)14)15-11(3,4)16-12/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-/m1/s1
InChIKeyLHECVGICKGGCCQ-SECBINFHSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane?
The IUPAC name of (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane (CID 11462344) is (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane.
What is the SMILES notation for (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane?
The canonical SMILES for (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane is C=CCC1(CC=C)OC(C)(C)O[C@@H]1C(Br)Br.
What is the InChIKey of (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane?
The InChIKey is LHECVGICKGGCCQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18Br2O2/c1-5-7-12(8-6-2)9(10(13)14)15-11(3,4)16-12/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-/m1/s1.
What are the key properties of (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane?
(5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane has a molecular weight of 354.08 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(dibromomethyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane is sourced from PubChem (CID 11462344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).