ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate

C12H18Br2O2 — CID 11573932

IUPACethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate
SMILESCCOC(=O)/C=C/CC[C@@H](C)CC=C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-3-16-12(15)7-5-4-6-10(2)8-9-11(13)14/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+/t10-/m1/s1
InChIKeyAKZUYVLMIWBSAX-BREXMAIKSA-N
MW354.08 g/mol
LogP4.54
Rot. Bonds7

About ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate

ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate (PubChem CID 11573932) has the molecular formula C12H18Br2O2 and a molecular weight of 354.08 g/mol. Its IUPAC name is ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate
PubChem CID11573932
Molecular FormulaC12H18Br2O2
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Nameethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate
SMILESCCOC(=O)/C=C/CC[C@@H](C)CC=C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-3-16-12(15)7-5-4-6-10(2)8-9-11(13)14/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+/t10-/m1/s1
InChIKeyAKZUYVLMIWBSAX-BREXMAIKSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,6R,8E,10E)-6-methyldodeca-2,8,10-trienoate
CID 10514001
ethyl (E,6R)-6-methylnon-2-en-8-ynoate
CID 71475126
ethyl 6-amino-7-oxohept-2-enoate
CID 123880740
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
ethyl 13-methyltetradec-2-enoate
CID 71332881
ethyl (2E)-6-bromohepta-2,6-dienoate
CID 131848479
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate
CID 173271259
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
2-bromopropane;diethyl but-2-enedioate
CID 158645585
diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate
CID 11858857

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate?
The IUPAC name of ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate (CID 11573932) is ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate.
What is the SMILES notation for ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate?
The canonical SMILES for ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate is CCOC(=O)/C=C/CC[C@@H](C)CC=C(Br)Br.
What is the InChIKey of ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate?
The InChIKey is AKZUYVLMIWBSAX-BREXMAIKSA-N. The full InChI is InChI=1S/C12H18Br2O2/c1-3-16-12(15)7-5-4-6-10(2)8-9-11(13)14/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+/t10-/m1/s1.
What are the key properties of ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate?
ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate has a molecular weight of 354.08 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate is sourced from PubChem (CID 11573932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).