1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol

C38H79NO3 — CID 88619037

IUPAC1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCOC(CC)(CCCCCCCCCCCCCCCC)C(N)(O)O
InChIInChI=1S/C38H79NO3/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-42-37(6-3,38(39,40)41)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h40-41H,4-36,39H2,1-3H3
InChIKeyXWCUXFPXECXNES-UHFFFAOYSA-N
MW598.05 g/mol
LogP11.88
Rot. Bonds35

About 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol

1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol (PubChem CID 88619037) has the molecular formula C38H79NO3 and a molecular weight of 598.05 g/mol. Its IUPAC name is 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol.

Molecular Properties

Compound Name1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol
PubChem CID88619037
Molecular FormulaC38H79NO3
Molecular Weight598.05 g/mol
Exact Mass597.61
IUPAC Name1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCOC(CC)(CCCCCCCCCCCCCCCC)C(N)(O)O
InChIInChI=1S/C38H79NO3/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-42-37(6-3,38(39,40)41)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h40-41H,4-36,39H2,1-3H3
InChIKeyXWCUXFPXECXNES-UHFFFAOYSA-N
XLogP11.88
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.05
LogP ≤ 511.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-decoxydecane-1,1-diamine
CID 87410137
10-decoxy-10-nonylnonadecane
CID 150430521
1-aminoundecane-1,1-diol
CID 21111671
1,1-diaminooctan-1-ol
CID 20507531
nonane-1,1,1-triamine
CID 18954154
azane;2-dodecoxypropan-2-ol
CID 87960511
2-dodecoxy-2-methyltetradecane
CID 158074564
9-heptoxy-9-methylhenicosane
CID 91127088
1-amino-5-ethyl-1-octoxynonan-1-ol
CID 154267310
4,4-dipentoxytridecane
CID 150402661
hexyl 2-ethyl-2-hydroxyoctadecanoate
CID 87284939
2-(7-aminotridecan-7-yloxy)ethanol
CID 173251494

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol?
The IUPAC name of 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol (CID 88619037) is 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol.
What is the SMILES notation for 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol?
The canonical SMILES for 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol is CCCCCCCCCCCCCCCCCCOC(CC)(CCCCCCCCCCCCCCCC)C(N)(O)O.
What is the InChIKey of 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol?
The InChIKey is XWCUXFPXECXNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO3/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-42-37(6-3,38(39,40)41)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h40-41H,4-36,39H2,1-3H3.
What are the key properties of 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol?
1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol has a molecular weight of 598.05 g/mol, XLogP of 11.88, 35 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-ethyl-2-octadecoxyoctadecane-1,1-diol is sourced from PubChem (CID 88619037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).