methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate

C14H22Br2O4 — CID 11350502

IUPACmethyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1(CCCCC=C(Br)Br)OCCO1
InChIInChI=1S/C14H22Br2O4/c1-18-13(17)7-5-9-14(19-10-11-20-14)8-4-2-3-6-12(15)16/h6H,2-5,7-11H2,1H3
InChIKeyWQTIJHQMBWHESC-UHFFFAOYSA-N
MW414.13 g/mol
LogP4.26
Rot. Bonds9

About methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate

methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate (PubChem CID 11350502) has the molecular formula C14H22Br2O4 and a molecular weight of 414.13 g/mol. Its IUPAC name is methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate
PubChem CID11350502
Molecular FormulaC14H22Br2O4
Molecular Weight414.13 g/mol
Exact Mass411.99
IUPAC Namemethyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1(CCCCC=C(Br)Br)OCCO1
InChIInChI=1S/C14H22Br2O4/c1-18-13(17)7-5-9-14(19-10-11-20-14)8-4-2-3-6-12(15)16/h6H,2-5,7-11H2,1H3
InChIKeyWQTIJHQMBWHESC-UHFFFAOYSA-N
XLogP4.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.13
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate with MolForge

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Related Compounds

Methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate
CID 11253870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate?
The IUPAC name of methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate (CID 11350502) is methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate?
The canonical SMILES for methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate is COC(=O)CCCC1(CCCCC=C(Br)Br)OCCO1.
What is the InChIKey of methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate?
The InChIKey is WQTIJHQMBWHESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2O4/c1-18-13(17)7-5-9-14(19-10-11-20-14)8-4-2-3-6-12(15)16/h6H,2-5,7-11H2,1H3.
What are the key properties of methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate?
methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate has a molecular weight of 414.13 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate is sourced from PubChem (CID 11350502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).