(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane

C11H19BrO2 — CID 11807504

IUPAC(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane
SMILESCCC1(CC)OC[C@H](C/C=C(\C)Br)O1
InChIInChI=1S/C11H19BrO2/c1-4-11(5-2)13-8-10(14-11)7-6-9(3)12/h6,10H,4-5,7-8H2,1-3H3/b9-6+/t10-/m0/s1
InChIKeyQCPREAAFUKKSCV-ZKXNXJMVSA-N
MW263.17 g/mol
LogP3.61
Rot. Bonds4

About (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane

(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane (PubChem CID 11807504) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane
PubChem CID11807504
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane
SMILESCCC1(CC)OC[C@H](C/C=C(\C)Br)O1
InChIInChI=1S/C11H19BrO2/c1-4-11(5-2)13-8-10(14-11)7-6-9(3)12/h6,10H,4-5,7-8H2,1-3H3/b9-6+/t10-/m0/s1
InChIKeyQCPREAAFUKKSCV-ZKXNXJMVSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane with MolForge

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Related Compounds

(2,2-diethyl-1,3-dioxolan-4-yl)methanamine
CID 23170380
(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 10867343
(4S)-2,2-diethyl-4-(2-methoxyethyl)-1,3-dioxolane
CID 131860944
S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
CID 87982834
2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane
CID 90816859
(1S,2S)-1,2-bis[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 15929605
(2-ethyl-2-pentyl-1,3-dioxolan-4-yl)methanol
CID 21980
4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane
CID 71338163
(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 70958215
N-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]pentan-1-amine
CID 170573008
bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane
CID 158433915
2-ethyl-4-(prop-2-enoxymethyl)-2-propyl-1,3-dioxolane
CID 89471850

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane (CID 11807504) is (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane is CCC1(CC)OC[C@H](C/C=C(\C)Br)O1.
What is the InChIKey of (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane?
The InChIKey is QCPREAAFUKKSCV-ZKXNXJMVSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-4-11(5-2)13-8-10(14-11)7-6-9(3)12/h6,10H,4-5,7-8H2,1-3H3/b9-6+/t10-/m0/s1.
What are the key properties of (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane?
(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane has a molecular weight of 263.17 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane is sourced from PubChem (CID 11807504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).