hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol

C38H79NO4 — CID 90146184

IUPAChexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC(CO)NCCO
InChIInChI=1S/C22H47NO2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21-25)23-19-20-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h22-25H,2-21H2,1H3;2-15H2,1H3,(H,17,18)
InChIKeyNHSOLGMCNUABSE-UHFFFAOYSA-N
MW614.05 g/mol
LogP11.13
Rot. Bonds35

About hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol

hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol (PubChem CID 90146184) has the molecular formula C38H79NO4 and a molecular weight of 614.05 g/mol. Its IUPAC name is hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol.

Molecular Properties

Compound Namehexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol
PubChem CID90146184
Molecular FormulaC38H79NO4
Molecular Weight614.05 g/mol
Exact Mass613.60
IUPAC Namehexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC(CO)NCCO
InChIInChI=1S/C22H47NO2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21-25)23-19-20-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h22-25H,2-21H2,1H3;2-15H2,1H3,(H,17,18)
InChIKeyNHSOLGMCNUABSE-UHFFFAOYSA-N
XLogP11.13
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.05
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87123579
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(10R)-10-(2-hydroxyethylamino)undecanoic acid
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6-(1-hydroxyoctylamino)hexanoic acid
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CID 146317474
CID 57488644
CID 57488644
decane-1,2-diol;decanoic acid
CID 174865520
ethane-1,2-diol;12-methyloctadecanoic acid
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2-methylpropan-1-ol;octadecanoic acid
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Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol?
The IUPAC name of hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol (CID 90146184) is hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol.
What is the SMILES notation for hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol?
The canonical SMILES for hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC(CO)NCCO.
What is the InChIKey of hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol?
The InChIKey is NHSOLGMCNUABSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21-25)23-19-20-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h22-25H,2-21H2,1H3;2-15H2,1H3,(H,17,18).
What are the key properties of hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol?
hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol has a molecular weight of 614.05 g/mol, XLogP of 11.13, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol is sourced from PubChem (CID 90146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).