methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate

C16H26Br2O4 — CID 51002899

IUPACmethyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
SMILESCOC(=O)CCC(/C=C/[C@H](O)CCCCCC=C(Br)Br)OC
InChIInChI=1S/C16H26Br2O4/c1-21-14(11-12-16(20)22-2)10-9-13(19)7-5-3-4-6-8-15(17)18/h8-10,13-14,19H,3-7,11-12H2,1-2H3/b10-9+/t13-,14?/m1/s1
InChIKeyIPOHXAFISLFILY-PRVNMSPQSA-N
MW442.19 g/mol
LogP4.45
Rot. Bonds12

About methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate

methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate (PubChem CID 51002899) has the molecular formula C16H26Br2O4 and a molecular weight of 442.19 g/mol. Its IUPAC name is methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate.

Molecular Properties

Compound Namemethyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
PubChem CID51002899
Molecular FormulaC16H26Br2O4
Molecular Weight442.19 g/mol
Exact Mass440.02
IUPAC Namemethyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
SMILESCOC(=O)CCC(/C=C/[C@H](O)CCCCCC=C(Br)Br)OC
InChIInChI=1S/C16H26Br2O4/c1-21-14(11-12-16(20)22-2)10-9-13(19)7-5-3-4-6-8-15(17)18/h8-10,13-14,19H,3-7,11-12H2,1-2H3/b10-9+/t13-,14?/m1/s1
InChIKeyIPOHXAFISLFILY-PRVNMSPQSA-N
XLogP4.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-)
CID 121225526
methyl (4Z,6R,7S)-14,14-dibromo-6,7-dihydroxytetradeca-4,13-dienoate
CID 51002802
(5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
CID 51002844
(5R)-5-[(1E,3S)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
CID 51002845
(5S)-5-[(1E,3S)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
CID 51002847
Ficiolide G
CID 139585575
methyl (4S,5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
CID 162912826
methyl (4S,5E,7S)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
CID 162912827
ethyl (2E,11E)-4-hydroxy-7-oxohexadeca-2,11-dienoate
CID 16115305
3-(13-Pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid
CID 90879453
Methyl 8,11-dihydroxy-12-octadecenoate
CID 129725969
13-Hydroxy-10-ethoxy-trans-11-octadecenoic acid
CID 129726161

Frequently Asked Questions

What is the IUPAC name of methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate?
The IUPAC name of methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate (CID 51002899) is methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate.
What is the SMILES notation for methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate?
The canonical SMILES for methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate is COC(=O)CCC(/C=C/[C@H](O)CCCCCC=C(Br)Br)OC.
What is the InChIKey of methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate?
The InChIKey is IPOHXAFISLFILY-PRVNMSPQSA-N. The full InChI is InChI=1S/C16H26Br2O4/c1-21-14(11-12-16(20)22-2)10-9-13(19)7-5-3-4-6-8-15(17)18/h8-10,13-14,19H,3-7,11-12H2,1-2H3/b10-9+/t13-,14?/m1/s1.
What are the key properties of methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate?
methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate has a molecular weight of 442.19 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate is sourced from PubChem (CID 51002899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).