ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate

C21H35BrO6 — CID 135014772

IUPACethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate
SMILESC=C(CBr)C[C@H](C/C=C/[C@H](OCOC)[C@H](C)/C(C)=C\C(=O)OCC)OCOC
InChIInChI=1S/C21H35BrO6/c1-7-26-21(23)12-17(3)18(4)20(28-15-25-6)10-8-9-19(27-14-24-5)11-16(2)13-22/h8,10,12,18-20H,2,7,9,11,13-15H2,1,3-6H3/b10-8+,17-12-/t18-,19+,20+/m1/s1
InChIKeyADVMBVVPUNOULN-LNMJOVQRSA-N
MW463.41 g/mol
LogP4.40
Rot. Bonds16

About ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate

ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate (PubChem CID 135014772) has the molecular formula C21H35BrO6 and a molecular weight of 463.41 g/mol. Its IUPAC name is ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate
PubChem CID135014772
Molecular FormulaC21H35BrO6
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Nameethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate
SMILESC=C(CBr)C[C@H](C/C=C/[C@H](OCOC)[C@H](C)/C(C)=C\C(=O)OCC)OCOC
InChIInChI=1S/C21H35BrO6/c1-7-26-21(23)12-17(3)18(4)20(28-15-25-6)10-8-9-19(27-14-24-5)11-16(2)13-22/h8,10,12,18-20H,2,7,9,11,13-15H2,1,3-6H3/b10-8+,17-12-/t18-,19+,20+/m1/s1
InChIKeyADVMBVVPUNOULN-LNMJOVQRSA-N
XLogP4.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate
CID 10575175
methyl (2Z,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
CID 25259707
methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
CID 135040931
[(Z,4R,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate
CID 57692730
[(Z,5S,6R)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate
CID 58811408
[(Z,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate
CID 58812835
[(Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethyloct-2-enyl] (2E)-hepta-2,6-dienoate
CID 89187747

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate?
The IUPAC name of ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate (CID 135014772) is ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate.
What is the SMILES notation for ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate?
The canonical SMILES for ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate is C=C(CBr)C[C@H](C/C=C/[C@H](OCOC)[C@H](C)/C(C)=C\C(=O)OCC)OCOC.
What is the InChIKey of ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate?
The InChIKey is ADVMBVVPUNOULN-LNMJOVQRSA-N. The full InChI is InChI=1S/C21H35BrO6/c1-7-26-21(23)12-17(3)18(4)20(28-15-25-6)10-8-9-19(27-14-24-5)11-16(2)13-22/h8,10,12,18-20H,2,7,9,11,13-15H2,1,3-6H3/b10-8+,17-12-/t18-,19+,20+/m1/s1.
What are the key properties of ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate?
ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate has a molecular weight of 463.41 g/mol, XLogP of 4.40, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate is sourced from PubChem (CID 135014772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).