1-(5-amino-2-hydroxyphenyl)dodecan-1-one

C18H29NO2 — CID 21433046

IUPAC1-(5-amino-2-hydroxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(N)ccc1O
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-17(20)16-14-15(19)12-13-18(16)21/h12-14,21H,2-11,19H2,1H3
InChIKeyBOYCCMNCWJARTF-UHFFFAOYSA-N
MW291.43 g/mol
LogP5.08
Rot. Bonds11

About 1-(5-amino-2-hydroxyphenyl)dodecan-1-one

1-(5-amino-2-hydroxyphenyl)dodecan-1-one (PubChem CID 21433046) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 1-(5-amino-2-hydroxyphenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(5-amino-2-hydroxyphenyl)dodecan-1-one
PubChem CID21433046
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name1-(5-amino-2-hydroxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(N)ccc1O
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-17(20)16-14-15(19)12-13-18(16)21/h12-14,21H,2-11,19H2,1H3
InChIKeyBOYCCMNCWJARTF-UHFFFAOYSA-N
XLogP5.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-hydroxyphenyl)dodecan-1-one?
The IUPAC name of 1-(5-amino-2-hydroxyphenyl)dodecan-1-one (CID 21433046) is 1-(5-amino-2-hydroxyphenyl)dodecan-1-one.
What is the SMILES notation for 1-(5-amino-2-hydroxyphenyl)dodecan-1-one?
The canonical SMILES for 1-(5-amino-2-hydroxyphenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1cc(N)ccc1O.
What is the InChIKey of 1-(5-amino-2-hydroxyphenyl)dodecan-1-one?
The InChIKey is BOYCCMNCWJARTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-17(20)16-14-15(19)12-13-18(16)21/h12-14,21H,2-11,19H2,1H3.
What are the key properties of 1-(5-amino-2-hydroxyphenyl)dodecan-1-one?
1-(5-amino-2-hydroxyphenyl)dodecan-1-one has a molecular weight of 291.43 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-hydroxyphenyl)dodecan-1-one is sourced from PubChem (CID 21433046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).