bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane

C35H58N2O4 — CID 172929210

IUPACbis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane
SMILESC.CCCCCCCCCc1cc(C)c(O)c(/C=N\O)c1.CCCCCCCCCc1cc(C)c(O)c(/C=N\O)c1
InChIInChI=1S/2C17H27NO2.CH4/c2*1-3-4-5-6-7-8-9-10-15-11-14(2)17(19)16(12-15)13-18-20;/h2*11-13,19-20H,3-10H2,1-2H3;1H4/b2*18-13-;
InChIKeyIRTOZLPXBSKKDC-RENOKAIYSA-N
MW570.86 g/mol
LogP10.24
Rot. Bonds18

About bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane

bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane (PubChem CID 172929210) has the molecular formula C35H58N2O4 and a molecular weight of 570.86 g/mol. Its IUPAC name is bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane.

Molecular Properties

Compound Namebis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane
PubChem CID172929210
Molecular FormulaC35H58N2O4
Molecular Weight570.86 g/mol
Exact Mass570.44
IUPAC Namebis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane
SMILESC.CCCCCCCCCc1cc(C)c(O)c(/C=N\O)c1.CCCCCCCCCc1cc(C)c(O)c(/C=N\O)c1
InChIInChI=1S/2C17H27NO2.CH4/c2*1-3-4-5-6-7-8-9-10-15-11-14(2)17(19)16(12-15)13-18-20;/h2*11-13,19-20H,3-10H2,1-2H3;1H4/b2*18-13-;
InChIKeyIRTOZLPXBSKKDC-RENOKAIYSA-N
XLogP10.24
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenol
CID 137143929
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
4-dodecyl-2-[(E)-hydroxyiminomethyl]phenol
CID 135441937
2,6-dimethyl-4-pentylphenol
CID 22625507
4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
CID 142095305
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
CID 57052930
5-hexylbenzene-1,2,3-triol
CID 54026211
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015

Frequently Asked Questions

What is the IUPAC name of bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane?
The IUPAC name of bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane (CID 172929210) is bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane.
What is the SMILES notation for bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane?
The canonical SMILES for bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane is C.CCCCCCCCCc1cc(C)c(O)c(/C=N\O)c1.CCCCCCCCCc1cc(C)c(O)c(/C=N\O)c1.
What is the InChIKey of bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane?
The InChIKey is IRTOZLPXBSKKDC-RENOKAIYSA-N. The full InChI is InChI=1S/2C17H27NO2.CH4/c2*1-3-4-5-6-7-8-9-10-15-11-14(2)17(19)16(12-15)13-18-20;/h2*11-13,19-20H,3-10H2,1-2H3;1H4/b2*18-13-;.
What are the key properties of bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane?
bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane has a molecular weight of 570.86 g/mol, XLogP of 10.24, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane is sourced from PubChem (CID 172929210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).