2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol

C20H39NO2 — CID 123568352

IUPAC2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol
SMILESCCCCCCCCC(C)=CC=C(CC)CCC(N)(CO)CO
InChIInChI=1S/C20H39NO2/c1-4-6-7-8-9-10-11-18(3)12-13-19(5-2)14-15-20(21,16-22)17-23/h12-13,22-23H,4-11,14-17,21H2,1-3H3
InChIKeyQVUKMITZPZTEMQ-UHFFFAOYSA-N
MW325.54 g/mol
LogP4.48
Rot. Bonds14

About 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol

2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol (PubChem CID 123568352) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol
PubChem CID123568352
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol
SMILESCCCCCCCCC(C)=CC=C(CC)CCC(N)(CO)CO
InChIInChI=1S/C20H39NO2/c1-4-6-7-8-9-10-11-18(3)12-13-19(5-2)14-15-20(21,16-22)17-23/h12-13,22-23H,4-11,14-17,21H2,1-3H3
InChIKeyQVUKMITZPZTEMQ-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-2-(15-fluoro-8-methylidenepentadecyl)propane-1,3-diol
CID 123221513
2-Amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol
CID 123288875
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol;hydrochloride
CID 21849178
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol
CID 21849179
(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,14-triol
CID 21849305
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
2-Amino-2-(1,12-dihydroxy-4-octadecenyl)-1,3-propanediol
CID 53764294
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
2-Amino-2-tetradec-4-enylpropane-1,3-diol
CID 53872959
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol (CID 123568352) is 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol is CCCCCCCCC(C)=CC=C(CC)CCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol?
The InChIKey is QVUKMITZPZTEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-4-6-7-8-9-10-11-18(3)12-13-19(5-2)14-15-20(21,16-22)17-23/h12-13,22-23H,4-11,14-17,21H2,1-3H3.
What are the key properties of 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol?
2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol has a molecular weight of 325.54 g/mol, XLogP of 4.48, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-ethyl-6-methyltetradeca-3,5-dienyl)propane-1,3-diol is sourced from PubChem (CID 123568352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).