(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene

C13H22Br2O4 — CID 165015507

IUPAC(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene
SMILESC=C[C@@H](OCOC)[C@H](C)[C@@H](CC=C(Br)Br)OCOC
InChIInChI=1S/C13H22Br2O4/c1-5-11(18-8-16-3)10(2)12(19-9-17-4)6-7-13(14)15/h5,7,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyNBOHEQLBGHXTEN-QJPTWQEYSA-N
MW402.12 g/mol
LogP3.81
Rot. Bonds11

About (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene

(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene (PubChem CID 165015507) has the molecular formula C13H22Br2O4 and a molecular weight of 402.12 g/mol. Its IUPAC name is (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene.

Molecular Properties

Compound Name(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene
PubChem CID165015507
Molecular FormulaC13H22Br2O4
Molecular Weight402.12 g/mol
Exact Mass399.99
IUPAC Name(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene
SMILESC=C[C@@H](OCOC)[C@H](C)[C@@H](CC=C(Br)Br)OCOC
InChIInChI=1S/C13H22Br2O4/c1-5-11(18-8-16-3)10(2)12(19-9-17-4)6-7-13(14)15/h5,7,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyNBOHEQLBGHXTEN-QJPTWQEYSA-N
XLogP3.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.12
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene?
The IUPAC name of (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene (CID 165015507) is (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene.
What is the SMILES notation for (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene?
The canonical SMILES for (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene is C=C[C@@H](OCOC)[C@H](C)[C@@H](CC=C(Br)Br)OCOC.
What is the InChIKey of (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene?
The InChIKey is NBOHEQLBGHXTEN-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H22Br2O4/c1-5-11(18-8-16-3)10(2)12(19-9-17-4)6-7-13(14)15/h5,7,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1.
What are the key properties of (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene?
(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene has a molecular weight of 402.12 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene is sourced from PubChem (CID 165015507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).