2,3-di(nonadecyl)phenol

C44H82O — CID 151687635

IUPAC2,3-di(nonadecyl)phenol
SMILESCCCCCCCCCCCCCCCCCCCc1cccc(O)c1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-39-37-41-44(45)43(42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,41,45H,3-36,38,40H2,1-2H3
InChIKeyRBWMKYGRBPBCAL-UHFFFAOYSA-N
MW627.14 g/mol
LogP15.78
Rot. Bonds36

About 2,3-di(nonadecyl)phenol

2,3-di(nonadecyl)phenol (PubChem CID 151687635) has the molecular formula C44H82O and a molecular weight of 627.14 g/mol. Its IUPAC name is 2,3-di(nonadecyl)phenol.

Molecular Properties

Compound Name2,3-di(nonadecyl)phenol
PubChem CID151687635
Molecular FormulaC44H82O
Molecular Weight627.14 g/mol
Exact Mass626.64
IUPAC Name2,3-di(nonadecyl)phenol
SMILESCCCCCCCCCCCCCCCCCCCc1cccc(O)c1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-39-37-41-44(45)43(42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,41,45H,3-36,38,40H2,1-2H3
InChIKeyRBWMKYGRBPBCAL-UHFFFAOYSA-N
XLogP15.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 515.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
3-dodecyl-2-nonylphenol;phosphorous acid
CID 71149565
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798
3-ethyl-2-octylphenol
CID 66867297
2-(hydroxymethyl)-3-icosylphenol
CID 54519550
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-pentylbenzene-1,3-diol
CID 15007741
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196

Frequently Asked Questions

What is the IUPAC name of 2,3-di(nonadecyl)phenol?
The IUPAC name of 2,3-di(nonadecyl)phenol (CID 151687635) is 2,3-di(nonadecyl)phenol.
What is the SMILES notation for 2,3-di(nonadecyl)phenol?
The canonical SMILES for 2,3-di(nonadecyl)phenol is CCCCCCCCCCCCCCCCCCCc1cccc(O)c1CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(nonadecyl)phenol?
The InChIKey is RBWMKYGRBPBCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-39-37-41-44(45)43(42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,41,45H,3-36,38,40H2,1-2H3.
What are the key properties of 2,3-di(nonadecyl)phenol?
2,3-di(nonadecyl)phenol has a molecular weight of 627.14 g/mol, XLogP of 15.78, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(nonadecyl)phenol is sourced from PubChem (CID 151687635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).