ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate

C16H26Br2O4 — CID 10575175

IUPACethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](C=C(Br)Br)OCOC
InChIInChI=1S/C16H26Br2O4/c1-6-21-16(19)13(4)8-11(2)7-12(3)14(9-15(17)18)22-10-20-5/h8-9,11-12,14H,6-7,10H2,1-5H3/b13-8+/t11-,12-,14+/m0/s1
InChIKeyPEHBIXQMTOLHSM-OBVFRDKPSA-N
MW442.19 g/mol
LogP4.78
Rot. Bonds10

About ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate

ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate (PubChem CID 10575175) has the molecular formula C16H26Br2O4 and a molecular weight of 442.19 g/mol. Its IUPAC name is ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate
PubChem CID10575175
Molecular FormulaC16H26Br2O4
Molecular Weight442.19 g/mol
Exact Mass440.02
IUPAC Nameethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](C=C(Br)Br)OCOC
InChIInChI=1S/C16H26Br2O4/c1-6-21-16(19)13(4)8-11(2)7-12(3)14(9-15(17)18)22-10-20-5/h8-9,11-12,14H,6-7,10H2,1-5H3/b13-8+/t11-,12-,14+/m0/s1
InChIKeyPEHBIXQMTOLHSM-OBVFRDKPSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 54.78
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
CID 11313440
ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate
CID 135014772
ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
CID 10813790
tert-butyl (E,5S,6R)-6-(methoxymethoxy)-5,7-dimethyloct-2-enoate
CID 16087770

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate?
The IUPAC name of ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate (CID 10575175) is ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate.
What is the SMILES notation for ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate?
The canonical SMILES for ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate is CCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](C=C(Br)Br)OCOC.
What is the InChIKey of ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate?
The InChIKey is PEHBIXQMTOLHSM-OBVFRDKPSA-N. The full InChI is InChI=1S/C16H26Br2O4/c1-6-21-16(19)13(4)8-11(2)7-12(3)14(9-15(17)18)22-10-20-5/h8-9,11-12,14H,6-7,10H2,1-5H3/b13-8+/t11-,12-,14+/m0/s1.
What are the key properties of ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate?
ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate has a molecular weight of 442.19 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate is sourced from PubChem (CID 10575175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).