2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride

C25H41ClO2 — CID 23049816

IUPAC2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride
SMILESCCCCCCCCCCCCCCCc1cccc(O)c1C(CC)C(=O)Cl
InChIInChI=1S/C25H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-23(27)24(21)22(4-2)25(26)28/h17,19-20,22,27H,3-16,18H2,1-2H3
InChIKeyAMZOUVWNPWVKSA-UHFFFAOYSA-N
MW409.05 g/mol
LogP8.28
Rot. Bonds17

About 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride

2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride (PubChem CID 23049816) has the molecular formula C25H41ClO2 and a molecular weight of 409.05 g/mol. Its IUPAC name is 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride.

Molecular Properties

Compound Name2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride
PubChem CID23049816
Molecular FormulaC25H41ClO2
Molecular Weight409.05 g/mol
Exact Mass408.28
IUPAC Name2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride
SMILESCCCCCCCCCCCCCCCc1cccc(O)c1C(CC)C(=O)Cl
InChIInChI=1S/C25H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-23(27)24(21)22(4-2)25(26)28/h17,19-20,22,27H,3-16,18H2,1-2H3
InChIKeyAMZOUVWNPWVKSA-UHFFFAOYSA-N
XLogP8.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.05
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-hydroxy-6-pentylphenyl)-2,2-dimethylpropyl]-3-pentylphenol
CID 175303430
carbonic acid;bis(2-nonylphenol)
CID 69221300
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-dodecylphenol
CID 160834917
formaldehyde;2-octadecylphenol
CID 67830879
2,3-di(nonadecyl)phenol
CID 151687635
formaldehyde;2-nonylphenol;2-octylphenol
CID 175344349
carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;1,2-dihexylbenzene
CID 174444225
CID 69025009
CID 69025009

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride?
The IUPAC name of 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride (CID 23049816) is 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride.
What is the SMILES notation for 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride?
The canonical SMILES for 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride is CCCCCCCCCCCCCCCc1cccc(O)c1C(CC)C(=O)Cl.
What is the InChIKey of 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride?
The InChIKey is AMZOUVWNPWVKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-23(27)24(21)22(4-2)25(26)28/h17,19-20,22,27H,3-16,18H2,1-2H3.
What are the key properties of 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride?
2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride has a molecular weight of 409.05 g/mol, XLogP of 8.28, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride is sourced from PubChem (CID 23049816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).