2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane

C15H26Br2O3 — CID 18647280

IUPAC2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane
SMILESCCCC[C@@](C)(OC)[C@@H](C=C(Br)Br)OC1CCCCO1
InChIInChI=1S/C15H26Br2O3/c1-4-5-9-15(2,18-3)12(11-13(16)17)20-14-8-6-7-10-19-14/h11-12,14H,4-10H2,1-3H3/t12-,14?,15-/m1/s1
InChIKeyHIZXFBUGISGMER-SULGFLJSSA-N
MW414.18 g/mol
LogP5.12
Rot. Bonds8

About 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane

2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane (PubChem CID 18647280) has the molecular formula C15H26Br2O3 and a molecular weight of 414.18 g/mol. Its IUPAC name is 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane
PubChem CID18647280
Molecular FormulaC15H26Br2O3
Molecular Weight414.18 g/mol
Exact Mass412.02
IUPAC Name2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane
SMILESCCCC[C@@](C)(OC)[C@@H](C=C(Br)Br)OC1CCCCO1
InChIInChI=1S/C15H26Br2O3/c1-4-5-9-15(2,18-3)12(11-13(16)17)20-14-8-6-7-10-19-14/h11-12,14H,4-10H2,1-3H3/t12-,14?,15-/m1/s1
InChIKeyHIZXFBUGISGMER-SULGFLJSSA-N
XLogP5.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.18
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane?
The IUPAC name of 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane (CID 18647280) is 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane.
What is the SMILES notation for 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane?
The canonical SMILES for 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane is CCCC[C@@](C)(OC)[C@@H](C=C(Br)Br)OC1CCCCO1.
What is the InChIKey of 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane?
The InChIKey is HIZXFBUGISGMER-SULGFLJSSA-N. The full InChI is InChI=1S/C15H26Br2O3/c1-4-5-9-15(2,18-3)12(11-13(16)17)20-14-8-6-7-10-19-14/h11-12,14H,4-10H2,1-3H3/t12-,14?,15-/m1/s1.
What are the key properties of 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane?
2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane has a molecular weight of 414.18 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1,1-dibromo-4-methoxy-4-methyloct-1-en-3-yl]oxyoxane is sourced from PubChem (CID 18647280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).