azane;dihydroxymethyl octadecanoate

C19H41NO4 — CID 174373244

IUPACazane;dihydroxymethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(O)O.N
InChIInChI=1S/C19H38O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22;/h19,21-22H,2-17H2,1H3;1H3
InChIKeyDVLBGFKOYBWLQL-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.22
Rot. Bonds17

About azane;dihydroxymethyl octadecanoate

azane;dihydroxymethyl octadecanoate (PubChem CID 174373244) has the molecular formula C19H41NO4 and a molecular weight of 347.54 g/mol. Its IUPAC name is azane;dihydroxymethyl octadecanoate.

Molecular Properties

Compound Nameazane;dihydroxymethyl octadecanoate
PubChem CID174373244
Molecular FormulaC19H41NO4
Molecular Weight347.54 g/mol
Exact Mass347.30
IUPAC Nameazane;dihydroxymethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(O)O.N
InChIInChI=1S/C19H38O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22;/h19,21-22H,2-17H2,1H3;1H3
InChIKeyDVLBGFKOYBWLQL-UHFFFAOYSA-N
XLogP5.22
TPSA101.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azane;dihydroxymethyl octadecanoate 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

dihydroxymethyl nonanoate
CID 118275765
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
1-hydroxypropyl hexadecanoate
CID 20514368
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl icosanoate
CID 155673375
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
1-hydroxybutyl tetradecanoate
CID 141075613
(1-hydroxy-2-oxopropyl) decanoate
CID 173472783
1-tridecanoyloxyoctyl tridecanoate
CID 121387970

Frequently Asked Questions

What is the IUPAC name of azane;dihydroxymethyl octadecanoate?
The IUPAC name of azane;dihydroxymethyl octadecanoate (CID 174373244) is azane;dihydroxymethyl octadecanoate.
What is the SMILES notation for azane;dihydroxymethyl octadecanoate?
The canonical SMILES for azane;dihydroxymethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(O)O.N.
What is the InChIKey of azane;dihydroxymethyl octadecanoate?
The InChIKey is DVLBGFKOYBWLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22;/h19,21-22H,2-17H2,1H3;1H3.
What are the key properties of azane;dihydroxymethyl octadecanoate?
azane;dihydroxymethyl octadecanoate has a molecular weight of 347.54 g/mol, XLogP of 5.22, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dihydroxymethyl octadecanoate is sourced from PubChem (CID 174373244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).