3-amino-2-tetradecylpentane-1,2,3-triol

C19H41NO3 — CID 54385531

IUPAC3-amino-2-tetradecylpentane-1,2,3-triol
SMILESCCCCCCCCCCCCCCC(O)(CO)C(N)(O)CC
InChIInChI=1S/C19H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(22,17-21)19(20,23)4-2/h21-23H,3-17,20H2,1-2H3
InChIKeyVCYYAVUJNIEXMR-UHFFFAOYSA-N
MW331.54 g/mol
LogP3.86
Rot. Bonds16

About 3-amino-2-tetradecylpentane-1,2,3-triol

3-amino-2-tetradecylpentane-1,2,3-triol (PubChem CID 54385531) has the molecular formula C19H41NO3 and a molecular weight of 331.54 g/mol. Its IUPAC name is 3-amino-2-tetradecylpentane-1,2,3-triol.

Molecular Properties

Compound Name3-amino-2-tetradecylpentane-1,2,3-triol
PubChem CID54385531
Molecular FormulaC19H41NO3
Molecular Weight331.54 g/mol
Exact Mass331.31
IUPAC Name3-amino-2-tetradecylpentane-1,2,3-triol
SMILESCCCCCCCCCCCCCCC(O)(CO)C(N)(O)CC
InChIInChI=1S/C19H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(22,17-21)19(20,23)4-2/h21-23H,3-17,20H2,1-2H3
InChIKeyVCYYAVUJNIEXMR-UHFFFAOYSA-N
XLogP3.86
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.54
LogP ≤ 53.86
H-Bond Donors ≤ 54
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

2,3-dipentyloctane-1,2,3-triol
CID 87058897
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875
2-amino-2-octadecylpropane-1,3-diol
CID 10712432
1-aminoundecane-1,1-diol
CID 21111671
1,1-diaminooctan-1-ol
CID 20507531
2-ethyltridecane-1,2-diol
CID 88923996
9-amino-10-hexyl-10-octyloctadecan-9-ol
CID 141310311
2-amino-2-methylhexadecan-1-ol
CID 87201246
2-butyltetradecane-1,2-diol
CID 88924076
2-amino-2-propylpentadecan-1-ol
CID 87201203
2-propyloctane-1,2-diol
CID 88923937
2-amino-1-chloro-2-octadecylpropane-1,3-diol
CID 142628651

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-tetradecylpentane-1,2,3-triol?
The IUPAC name of 3-amino-2-tetradecylpentane-1,2,3-triol (CID 54385531) is 3-amino-2-tetradecylpentane-1,2,3-triol.
What is the SMILES notation for 3-amino-2-tetradecylpentane-1,2,3-triol?
The canonical SMILES for 3-amino-2-tetradecylpentane-1,2,3-triol is CCCCCCCCCCCCCCC(O)(CO)C(N)(O)CC.
What is the InChIKey of 3-amino-2-tetradecylpentane-1,2,3-triol?
The InChIKey is VCYYAVUJNIEXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(22,17-21)19(20,23)4-2/h21-23H,3-17,20H2,1-2H3.
What are the key properties of 3-amino-2-tetradecylpentane-1,2,3-triol?
3-amino-2-tetradecylpentane-1,2,3-triol has a molecular weight of 331.54 g/mol, XLogP of 3.86, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-tetradecylpentane-1,2,3-triol is sourced from PubChem (CID 54385531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).