methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate

C12H15NO4 — CID 142285581

IUPACmethyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
SMILESC/C=C\C=C(/C=C(C)/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-5-6-11(13(15)16)9-10(2)7-8-12(14)17-3/h4-9H,1-3H3/b5-4-,8-7+,10-9+,11-6+
InChIKeyDYAQRMLPMALYCG-FRPPFWQWSA-N
MW237.25 g/mol
LogP2.40
Rot. Bonds5

About methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate (PubChem CID 142285581) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
PubChem CID142285581
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
SMILESC/C=C\C=C(/C=C(C)/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-5-6-11(13(15)16)9-10(2)7-8-12(14)17-3/h4-9H,1-3H3/b5-4-,8-7+,10-9+,11-6+
InChIKeyDYAQRMLPMALYCG-FRPPFWQWSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
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Methyl 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
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Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
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methyl (2E)-7-nitroocta-2,7-dienoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate (CID 142285581) is methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate is C/C=C\C=C(/C=C(C)/C=C/C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate?
The InChIKey is DYAQRMLPMALYCG-FRPPFWQWSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-5-6-11(13(15)16)9-10(2)7-8-12(14)17-3/h4-9H,1-3H3/b5-4-,8-7+,10-9+,11-6+.
What are the key properties of methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate has a molecular weight of 237.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 142285581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).