hydroxymethyl nonanoate

C10H20O3 — CID 118275970

IUPAChydroxymethyl nonanoate
SMILESCCCCCCCCC(=O)OCO
InChIInChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-10(12)13-9-11/h11H,2-9H2,1H3
InChIKeyKKWDZXYXWOZOIY-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.23
Rot. Bonds8

About hydroxymethyl nonanoate

hydroxymethyl nonanoate (PubChem CID 118275970) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is hydroxymethyl nonanoate.

Molecular Properties

Compound Namehydroxymethyl nonanoate
PubChem CID118275970
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namehydroxymethyl nonanoate
SMILESCCCCCCCCC(=O)OCO
InChIInChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-10(12)13-9-11/h11H,2-9H2,1H3
InChIKeyKKWDZXYXWOZOIY-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hydroxymethyl tetratriacontanoate
CID 141312892
sodium;hydride;hydroxymethyl tridecanoate
CID 175516324
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
pentakis(ethyl octanoate);hexane
CID 173194775
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl decanoate;methanol
CID 161391102
dinonyl decanedioate
CID 20075

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl nonanoate?
The IUPAC name of hydroxymethyl nonanoate (CID 118275970) is hydroxymethyl nonanoate.
What is the SMILES notation for hydroxymethyl nonanoate?
The canonical SMILES for hydroxymethyl nonanoate is CCCCCCCCC(=O)OCO.
What is the InChIKey of hydroxymethyl nonanoate?
The InChIKey is KKWDZXYXWOZOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-10(12)13-9-11/h11H,2-9H2,1H3.
What are the key properties of hydroxymethyl nonanoate?
hydroxymethyl nonanoate has a molecular weight of 188.27 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl nonanoate is sourced from PubChem (CID 118275970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).