2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione

C26H41NO6 — CID 167227129

IUPAC2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC/C=C(\CCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)[N+](=O)[O-]
InChIInChI=1S/C26H41NO6/c1-5-6-7-8-9-11-14-17-21(27(30)31)18-15-12-10-13-16-19-22-20(2)23(28)25(32-3)26(33-4)24(22)29/h17H,5-16,18-19H2,1-4H3/b21-17+
InChIKeyMSWQWERCXHDPJU-HEHNFIMWSA-N
MW463.62 g/mol
LogP6.60
Rot. Bonds18

About 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 167227129) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID167227129
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Name2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC/C=C(\CCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)[N+](=O)[O-]
InChIInChI=1S/C26H41NO6/c1-5-6-7-8-9-11-14-17-21(27(30)31)18-15-12-10-13-16-19-22-20(2)23(28)25(32-3)26(33-4)24(22)29/h17H,5-16,18-19H2,1-4H3/b21-17+
InChIKeyMSWQWERCXHDPJU-HEHNFIMWSA-N
XLogP6.60
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
6-nitroundec-5-ene
CID 543366
(Z)-10-nitroicos-9-enal
CID 89267084
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
CID 71525758
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
(E)-10-nitrooctadec-9-enoate
CID 170987938
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate
CID 118438222
2-nitrooct-1-en-1-ol
CID 88545511

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione (CID 167227129) is 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione is CCCCCCCC/C=C(\CCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)[N+](=O)[O-].
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MSWQWERCXHDPJU-HEHNFIMWSA-N. The full InChI is InChI=1S/C26H41NO6/c1-5-6-7-8-9-11-14-17-21(27(30)31)18-15-12-10-13-16-19-22-20(2)23(28)25(32-3)26(33-4)24(22)29/h17H,5-16,18-19H2,1-4H3/b21-17+.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 463.62 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 167227129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).