4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol

C16H25NO3 — CID 135735785

IUPAC4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol
SMILESCCCCCCCC/C(=N\OC)c1ccc(O)c(O)c1
InChIInChI=1S/C16H25NO3/c1-3-4-5-6-7-8-9-14(17-20-2)13-10-11-15(18)16(19)12-13/h10-12,18-19H,3-9H2,1-2H3/b17-14+
InChIKeyNIDVCACBMIQALN-SAPNQHFASA-N
MW279.38 g/mol
LogP4.20
Rot. Bonds9

About 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol

4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol (PubChem CID 135735785) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol
PubChem CID135735785
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol
SMILESCCCCCCCC/C(=N\OC)c1ccc(O)c(O)c1
InChIInChI=1S/C16H25NO3/c1-3-4-5-6-7-8-9-14(17-20-2)13-10-11-15(18)16(19)12-13/h10-12,18-19H,3-9H2,1-2H3/b17-14+
InChIKeyNIDVCACBMIQALN-SAPNQHFASA-N
XLogP4.20
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-methoxy-C-undecylcarbonimidoyl]benzene-1,2-diol
CID 135953075
N-methoxy-1-phenylhexan-1-imine
CID 141496906
N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine
CID 10253126
N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octan-1-amine
CID 10244782
decyl 3,4-dihydroxybenzoate
CID 10063047
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)tetradecylideneamino]tetradecan-1-imine
CID 4658551
4-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 136661885
4-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135822572
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135615488
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
4-hexoxybenzene-1,2-diol
CID 23459322

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol (CID 135735785) is 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol is CCCCCCCC/C(=N\OC)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol?
The InChIKey is NIDVCACBMIQALN-SAPNQHFASA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-9-14(17-20-2)13-10-11-15(18)16(19)12-13/h10-12,18-19H,3-9H2,1-2H3/b17-14+.
What are the key properties of 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol?
4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol has a molecular weight of 279.38 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-methoxy-C-octylcarbonimidoyl]benzene-1,2-diol is sourced from PubChem (CID 135735785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).