ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate

C21H26N2O4 — CID 132558576

IUPACethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCC(C)(C)C=C=CCOCc1ccccc1
InChIInChI=1S/C21H26N2O4/c1-4-27-20(25)19(23-22)18(24)12-14-21(2,3)13-8-9-15-26-16-17-10-6-5-7-11-17/h5-7,9-11,13H,4,12,14-16H2,1-3H3
InChIKeyMVJHIZOWMYHGMJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.52
Rot. Bonds11

About ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate

ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate (PubChem CID 132558576) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate.

Molecular Properties

Compound Nameethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate
PubChem CID132558576
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCC(C)(C)C=C=CCOCc1ccccc1
InChIInChI=1S/C21H26N2O4/c1-4-27-20(25)19(23-22)18(24)12-14-21(2,3)13-8-9-15-26-16-17-10-6-5-7-11-17/h5-7,9-11,13H,4,12,14-16H2,1-3H3
InChIKeyMVJHIZOWMYHGMJ-UHFFFAOYSA-N
XLogP3.52
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-oxo-5-phenylmethoxypent-3-enoate
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ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
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ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
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ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
CID 11025483
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CID 10706614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate?
The IUPAC name of ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate (CID 132558576) is ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate.
What is the SMILES notation for ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate?
The canonical SMILES for ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate is CCOC(=O)C(=[N+]=[N-])C(=O)CCC(C)(C)C=C=CCOCc1ccccc1.
What is the InChIKey of ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate?
The InChIKey is MVJHIZOWMYHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-27-20(25)19(23-22)18(24)12-14-21(2,3)13-8-9-15-26-16-17-10-6-5-7-11-17/h5-7,9-11,13H,4,12,14-16H2,1-3H3.
What are the key properties of ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate?
ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate has a molecular weight of 370.45 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-6,6-dimethyl-3-oxo-10-phenylmethoxydeca-7,8-dienoate is sourced from PubChem (CID 132558576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).