formic acid;2-hexylphenol

C13H20O3 — CID 174867354

IUPACformic acid;2-hexylphenol
SMILESCCCCCCc1ccccc1O.O=CO
InChIInChI=1S/C12H18O.CH2O2/c1-2-3-4-5-8-11-9-6-7-10-12(11)13;2-1-3/h6-7,9-10,13H,2-5,8H2,1H3;1H,(H,2,3)
InChIKeyIWVAZDMPXFLJNR-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.22
Rot. Bonds5

About formic acid;2-hexylphenol

formic acid;2-hexylphenol (PubChem CID 174867354) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is formic acid;2-hexylphenol.

Molecular Properties

Compound Nameformic acid;2-hexylphenol
PubChem CID174867354
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameformic acid;2-hexylphenol
SMILESCCCCCCc1ccccc1O.O=CO
InChIInChI=1S/C12H18O.CH2O2/c1-2-3-4-5-8-11-9-6-7-10-12(11)13;2-1-3/h6-7,9-10,13H,2-5,8H2,1H3;1H,(H,2,3)
InChIKeyIWVAZDMPXFLJNR-UHFFFAOYSA-N
XLogP3.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-nonylphenol;oxaldehyde
CID 18943315
2-dodecylphenol
CID 160834917
formaldehyde;2-octadecylphenol
CID 67830879
formaldehyde;2-nonylphenol;2-octylphenol
CID 175344349
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
carbonic acid;bis(2-nonylphenol)
CID 69221300
lithium;2-dodecylphenol;hydride
CID 174657819
ethene;2-nonylphenol
CID 66616289
disodium;hydride;2-nonylphenol
CID 175531956
2-decylphenol;hydrazine
CID 159983030

Frequently Asked Questions

What is the IUPAC name of formic acid;2-hexylphenol?
The IUPAC name of formic acid;2-hexylphenol (CID 174867354) is formic acid;2-hexylphenol.
What is the SMILES notation for formic acid;2-hexylphenol?
The canonical SMILES for formic acid;2-hexylphenol is CCCCCCc1ccccc1O.O=CO.
What is the InChIKey of formic acid;2-hexylphenol?
The InChIKey is IWVAZDMPXFLJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.CH2O2/c1-2-3-4-5-8-11-9-6-7-10-12(11)13;2-1-3/h6-7,9-10,13H,2-5,8H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-hexylphenol?
formic acid;2-hexylphenol has a molecular weight of 224.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-hexylphenol is sourced from PubChem (CID 174867354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).