2-octadecylhenicosane-1,2,3-triol

C39H80O3 — CID 19002635

IUPAC2-octadecylhenicosane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(O)(CO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41)39(42,37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40-42H,3-37H2,1-2H3
InChIKeyMIOIZLWICIHPJO-UHFFFAOYSA-N
MW597.07 g/mol
LogP12.37
Rot. Bonds36

About 2-octadecylhenicosane-1,2,3-triol

2-octadecylhenicosane-1,2,3-triol (PubChem CID 19002635) has the molecular formula C39H80O3 and a molecular weight of 597.07 g/mol. Its IUPAC name is 2-octadecylhenicosane-1,2,3-triol.

Molecular Properties

Compound Name2-octadecylhenicosane-1,2,3-triol
PubChem CID19002635
Molecular FormulaC39H80O3
Molecular Weight597.07 g/mol
Exact Mass596.61
IUPAC Name2-octadecylhenicosane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(O)(CO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41)39(42,37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40-42H,3-37H2,1-2H3
InChIKeyMIOIZLWICIHPJO-UHFFFAOYSA-N
XLogP12.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 512.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octadecylhenicosane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-pentylhexadecane-8,9-diol
CID 141007443
2-hex-5-enylnonadecane-1,2,3-triol
CID 87669583
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
7-heptyltetradecane-6,7,8-triol
CID 57173572
10-heptylicosane-9,10,11-triol
CID 91021869
11-decyldodecane-1,1,11,12-tetrol
CID 91079492
(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol
CID 54205594
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
10-butyl-9-octyloctadecan-9-ol
CID 91405283
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823

Frequently Asked Questions

What is the IUPAC name of 2-octadecylhenicosane-1,2,3-triol?
The IUPAC name of 2-octadecylhenicosane-1,2,3-triol (CID 19002635) is 2-octadecylhenicosane-1,2,3-triol.
What is the SMILES notation for 2-octadecylhenicosane-1,2,3-triol?
The canonical SMILES for 2-octadecylhenicosane-1,2,3-triol is CCCCCCCCCCCCCCCCCCC(O)C(O)(CO)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-octadecylhenicosane-1,2,3-triol?
The InChIKey is MIOIZLWICIHPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41)39(42,37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40-42H,3-37H2,1-2H3.
What are the key properties of 2-octadecylhenicosane-1,2,3-triol?
2-octadecylhenicosane-1,2,3-triol has a molecular weight of 597.07 g/mol, XLogP of 12.37, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylhenicosane-1,2,3-triol is sourced from PubChem (CID 19002635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).