ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate

C10H16Br2O2 — CID 71382421

IUPACethyl 6,6-dibromo-3,3-dimethylhex-5-enoate
SMILESCCOC(=O)CC(C)(C)CC=C(Br)Br
InChIInChI=1S/C10H16Br2O2/c1-4-14-9(13)7-10(2,3)6-5-8(11)12/h5H,4,6-7H2,1-3H3
InChIKeyGSGLDDUIENYOJX-UHFFFAOYSA-N
MW328.04 g/mol
LogP3.99
Rot. Bonds5

About ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate

ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate (PubChem CID 71382421) has the molecular formula C10H16Br2O2 and a molecular weight of 328.04 g/mol. Its IUPAC name is ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate.

Molecular Properties

Compound Nameethyl 6,6-dibromo-3,3-dimethylhex-5-enoate
PubChem CID71382421
Molecular FormulaC10H16Br2O2
Molecular Weight328.04 g/mol
Exact Mass325.95
IUPAC Nameethyl 6,6-dibromo-3,3-dimethylhex-5-enoate
SMILESCCOC(=O)CC(C)(C)CC=C(Br)Br
InChIInChI=1S/C10H16Br2O2/c1-4-14-9(13)7-10(2,3)6-5-8(11)12/h5H,4,6-7H2,1-3H3
InChIKeyGSGLDDUIENYOJX-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.04
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate?
The IUPAC name of ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate (CID 71382421) is ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate.
What is the SMILES notation for ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate?
The canonical SMILES for ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate is CCOC(=O)CC(C)(C)CC=C(Br)Br.
What is the InChIKey of ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate?
The InChIKey is GSGLDDUIENYOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2O2/c1-4-14-9(13)7-10(2,3)6-5-8(11)12/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate?
ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate has a molecular weight of 328.04 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dibromo-3,3-dimethylhex-5-enoate is sourced from PubChem (CID 71382421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).