2-methyl-5-nonylphenol;3-nonylphenol

C31H50O2 — CID 19003711

IUPAC2-methyl-5-nonylphenol;3-nonylphenol
SMILESCCCCCCCCCc1ccc(C)c(O)c1.CCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C16H26O.C15H24O/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)16(17)13-15;1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h11-13,17H,3-10H2,1-2H3;9,11-13,16H,2-8,10H2,1H3
InChIKeyQVECQBUKEFUYIT-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.68
Rot. Bonds16

About 2-methyl-5-nonylphenol;3-nonylphenol

2-methyl-5-nonylphenol;3-nonylphenol (PubChem CID 19003711) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 2-methyl-5-nonylphenol;3-nonylphenol.

Molecular Properties

Compound Name2-methyl-5-nonylphenol;3-nonylphenol
PubChem CID19003711
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name2-methyl-5-nonylphenol;3-nonylphenol
SMILESCCCCCCCCCc1ccc(C)c(O)c1.CCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C16H26O.C15H24O/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)16(17)13-15;1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h11-13,17H,3-10H2,1-2H3;9,11-13,16H,2-8,10H2,1H3
InChIKeyQVECQBUKEFUYIT-UHFFFAOYSA-N
XLogP9.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 3022311
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2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
1,2-dimethyl-4-octylbenzene
CID 14044616
5-[2-(3-hydroxy-4-methylphenyl)ethyl]-2-methylphenol
CID 138664749

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nonylphenol;3-nonylphenol?
The IUPAC name of 2-methyl-5-nonylphenol;3-nonylphenol (CID 19003711) is 2-methyl-5-nonylphenol;3-nonylphenol.
What is the SMILES notation for 2-methyl-5-nonylphenol;3-nonylphenol?
The canonical SMILES for 2-methyl-5-nonylphenol;3-nonylphenol is CCCCCCCCCc1ccc(C)c(O)c1.CCCCCCCCCc1cccc(O)c1.
What is the InChIKey of 2-methyl-5-nonylphenol;3-nonylphenol?
The InChIKey is QVECQBUKEFUYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.C15H24O/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)16(17)13-15;1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h11-13,17H,3-10H2,1-2H3;9,11-13,16H,2-8,10H2,1H3.
What are the key properties of 2-methyl-5-nonylphenol;3-nonylphenol?
2-methyl-5-nonylphenol;3-nonylphenol has a molecular weight of 454.74 g/mol, XLogP of 9.68, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nonylphenol;3-nonylphenol is sourced from PubChem (CID 19003711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).