dihydroxymethyl nonanoate

C10H20O4 — CID 118275765

IUPACdihydroxymethyl nonanoate
SMILESCCCCCCCCC(=O)OC(O)O
InChIInChI=1S/C10H20O4/c1-2-3-4-5-6-7-8-9(11)14-10(12)13/h10,12-13H,2-8H2,1H3
InChIKeyDQWQOILJUYHGOI-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.55
Rot. Bonds8

About dihydroxymethyl nonanoate

dihydroxymethyl nonanoate (PubChem CID 118275765) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is dihydroxymethyl nonanoate.

Molecular Properties

Compound Namedihydroxymethyl nonanoate
PubChem CID118275765
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Namedihydroxymethyl nonanoate
SMILESCCCCCCCCC(=O)OC(O)O
InChIInChI=1S/C10H20O4/c1-2-3-4-5-6-7-8-9(11)14-10(12)13/h10,12-13H,2-8H2,1H3
InChIKeyDQWQOILJUYHGOI-UHFFFAOYSA-N
XLogP1.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
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'}

Analyze dihydroxymethyl nonanoate 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

azane;dihydroxymethyl octadecanoate
CID 174373244
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 dihydroxymethyl nonanoate?
The IUPAC name of dihydroxymethyl nonanoate (CID 118275765) is dihydroxymethyl nonanoate.
What is the SMILES notation for dihydroxymethyl nonanoate?
The canonical SMILES for dihydroxymethyl nonanoate is CCCCCCCCC(=O)OC(O)O.
What is the InChIKey of dihydroxymethyl nonanoate?
The InChIKey is DQWQOILJUYHGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-2-3-4-5-6-7-8-9(11)14-10(12)13/h10,12-13H,2-8H2,1H3.
What are the key properties of dihydroxymethyl nonanoate?
dihydroxymethyl nonanoate has a molecular weight of 204.27 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxymethyl nonanoate is sourced from PubChem (CID 118275765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).