2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol

C19H32ClNO2 — CID 143734026

IUPAC2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol
SMILESCCCCCCCCc1ccc(O)c(Cl)c1.OCC1CCCN1
InChIInChI=1S/C14H21ClO.C5H11NO/c1-2-3-4-5-6-7-8-12-9-10-14(16)13(15)11-12;7-4-5-2-1-3-6-5/h9-11,16H,2-8H2,1H3;5-7H,1-4H2
InChIKeyIVKMHFQTDAJGOI-UHFFFAOYSA-N
MW341.92 g/mol
LogP4.68
Rot. Bonds8

About 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol

2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol (PubChem CID 143734026) has the molecular formula C19H32ClNO2 and a molecular weight of 341.92 g/mol. Its IUPAC name is 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol.

Molecular Properties

Compound Name2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol
PubChem CID143734026
Molecular FormulaC19H32ClNO2
Molecular Weight341.92 g/mol
Exact Mass341.21
IUPAC Name2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol
SMILESCCCCCCCCc1ccc(O)c(Cl)c1.OCC1CCCN1
InChIInChI=1S/C14H21ClO.C5H11NO/c1-2-3-4-5-6-7-8-12-9-10-14(16)13(15)11-12;7-4-5-2-1-3-6-5/h9-11,16H,2-8H2,1H3;5-7H,1-4H2
InChIKeyIVKMHFQTDAJGOI-UHFFFAOYSA-N
XLogP4.68
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol?
The IUPAC name of 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol (CID 143734026) is 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol.
What is the SMILES notation for 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol?
The canonical SMILES for 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol is CCCCCCCCc1ccc(O)c(Cl)c1.OCC1CCCN1.
What is the InChIKey of 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol?
The InChIKey is IVKMHFQTDAJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO.C5H11NO/c1-2-3-4-5-6-7-8-12-9-10-14(16)13(15)11-12;7-4-5-2-1-3-6-5/h9-11,16H,2-8H2,1H3;5-7H,1-4H2.
What are the key properties of 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol?
2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol has a molecular weight of 341.92 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol is sourced from PubChem (CID 143734026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).