methyl (E)-2-diazo-5,5-dimethylhex-3-enoate

C9H14N2O2 — CID 162411558

IUPACmethyl (E)-2-diazo-5,5-dimethylhex-3-enoate
SMILESCOC(=O)C(/C=C/C(C)(C)C)=[N+]=[N-]
InChIInChI=1S/C9H14N2O2/c1-9(2,3)6-5-7(11-10)8(12)13-4/h5-6H,1-4H3/b6-5+
InChIKeyIWKDUOWMTJDEIX-AATRIKPKSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds2

About methyl (E)-2-diazo-5,5-dimethylhex-3-enoate

methyl (E)-2-diazo-5,5-dimethylhex-3-enoate (PubChem CID 162411558) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (E)-2-diazo-5,5-dimethylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-diazo-5,5-dimethylhex-3-enoate
PubChem CID162411558
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl (E)-2-diazo-5,5-dimethylhex-3-enoate
SMILESCOC(=O)C(/C=C/C(C)(C)C)=[N+]=[N-]
InChIInChI=1S/C9H14N2O2/c1-9(2,3)6-5-7(11-10)8(12)13-4/h5-6H,1-4H3/b6-5+
InChIKeyIWKDUOWMTJDEIX-AATRIKPKSA-N
XLogP1.43
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-diazopent-3-enoate
CID 86761092
ditert-butyl 4-diazopent-2-enedioate
CID 155670776
methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate
CID 137292200
methyl N-(4,4-dimethylpent-2-enoyl)sulfamate
CID 141218245
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
[(E)-1-methoxy-4,4-dimethylpent-2-enylidene]tungsten
CID 135076967
(4,4-dimethylpent-2-enoylamino) hydrogen sulfate
CID 139671838
methyl 2-diazo-5,5-dimethyl-4-methylidenehexanoate
CID 86160363
methyl 2-diazoundec-10-enoate
CID 85085698
(E)-N-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]phenyl]-4,4-dimethylpent-2-enamide
CID 155301792
dimethyl oxalate
CID 11120
dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-diazo-5,5-dimethylhex-3-enoate?
The IUPAC name of methyl (E)-2-diazo-5,5-dimethylhex-3-enoate (CID 162411558) is methyl (E)-2-diazo-5,5-dimethylhex-3-enoate.
What is the SMILES notation for methyl (E)-2-diazo-5,5-dimethylhex-3-enoate?
The canonical SMILES for methyl (E)-2-diazo-5,5-dimethylhex-3-enoate is COC(=O)C(/C=C/C(C)(C)C)=[N+]=[N-].
What is the InChIKey of methyl (E)-2-diazo-5,5-dimethylhex-3-enoate?
The InChIKey is IWKDUOWMTJDEIX-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)6-5-7(11-10)8(12)13-4/h5-6H,1-4H3/b6-5+.
What are the key properties of methyl (E)-2-diazo-5,5-dimethylhex-3-enoate?
methyl (E)-2-diazo-5,5-dimethylhex-3-enoate has a molecular weight of 182.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-diazo-5,5-dimethylhex-3-enoate is sourced from PubChem (CID 162411558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).