4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene

C23H41NO3 — CID 90916635

IUPAC4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCCCCCCCCCCCCCCCCOC1=CC=C([N+](=O)[O-])CC1C
InChIInChI=1S/C23H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-22(24(25)26)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3
InChIKeyOGUFHIWEDNUSIF-UHFFFAOYSA-N
MW379.59 g/mol
LogP7.57
Rot. Bonds17

About 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene

4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene (PubChem CID 90916635) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene
PubChem CID90916635
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCCCCCCCCCCCCCCCCOC1=CC=C([N+](=O)[O-])CC1C
InChIInChI=1S/C23H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-22(24(25)26)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3
InChIKeyOGUFHIWEDNUSIF-UHFFFAOYSA-N
XLogP7.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91383665
2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene
CID 71173374
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
1-nitro-4-octadecoxybenzene
CID 4258205
2-nitro-1,3-dioctoxybenzene
CID 537243
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-nitro-3-octoxybenzene
CID 3442932
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973

Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene (CID 90916635) is 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene is CCCCCCCCCCCCCCCCOC1=CC=C([N+](=O)[O-])CC1C.
What is the InChIKey of 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene?
The InChIKey is OGUFHIWEDNUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-22(24(25)26)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3.
What are the key properties of 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene?
4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene has a molecular weight of 379.59 g/mol, XLogP of 7.57, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 90916635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).