dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate

C13H19BrO4 — CID 102381396

IUPACdimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate
SMILESCOC(=O)/C=C/CCCC/C=C(\CBr)C(=O)OC
InChIInChI=1S/C13H19BrO4/c1-17-12(15)9-7-5-3-4-6-8-11(10-14)13(16)18-2/h7-9H,3-6,10H2,1-2H3/b9-7+,11-8+
InChIKeyQEWHNMLFSOMLFP-BIZFVBGRSA-N
MW319.19 g/mol
LogP2.77
Rot. Bonds8

About dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate

dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate (PubChem CID 102381396) has the molecular formula C13H19BrO4 and a molecular weight of 319.19 g/mol. Its IUPAC name is dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate.

Molecular Properties

Compound Namedimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate
PubChem CID102381396
Molecular FormulaC13H19BrO4
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Namedimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate
SMILESCOC(=O)/C=C/CCCC/C=C(\CBr)C(=O)OC
InChIInChI=1S/C13H19BrO4/c1-17-12(15)9-7-5-3-4-6-8-11(10-14)13(16)18-2/h7-9H,3-6,10H2,1-2H3/b9-7+,11-8+
InChIKeyQEWHNMLFSOMLFP-BIZFVBGRSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-Octenyl 2-methyl-(E)-2-butenoate
CID 5367738
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
methyl (2E)-7-methylocta-2,7-dienoate
CID 12032272
ethyl (Z)-2-(bromomethyl)hex-2-enoate
CID 13762684
methyl (E)-7-bromohept-2-enoate
CID 20185568
fluoro (Z)-2-(bromomethyl)non-2-enoate
CID 142927722
Methyl 2-(bromomethyl)hex-2-enoate
CID 53942542
methyl (2Z)-2-(bromomethyl)hex-2-enoate
CID 642271
ethyl (E)-8-bromooct-2-enoate
CID 10377360
tert-butyl (E)-7-bromohept-2-enoate
CID 10539459
dimethyl (2Z,7E)-2-(bromomethyl)nona-2,7-dienedioate
CID 17755897
Methyl 4-bromo-trans-2-hexadecenoate
CID 92040377

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate?
The IUPAC name of dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate (CID 102381396) is dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate.
What is the SMILES notation for dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate?
The canonical SMILES for dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate is COC(=O)/C=C/CCCC/C=C(\CBr)C(=O)OC.
What is the InChIKey of dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate?
The InChIKey is QEWHNMLFSOMLFP-BIZFVBGRSA-N. The full InChI is InChI=1S/C13H19BrO4/c1-17-12(15)9-7-5-3-4-6-8-11(10-14)13(16)18-2/h7-9H,3-6,10H2,1-2H3/b9-7+,11-8+.
What are the key properties of dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate?
dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate has a molecular weight of 319.19 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate is sourced from PubChem (CID 102381396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).