2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol

C16H34O4 — CID 87326548

IUPAC2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCC(C)C(C)(C)OCC(CO)(CO)CO
InChIInChI=1S/C16H34O4/c1-5-6-7-8-9-14(2)15(3,4)20-13-16(10-17,11-18)12-19/h14,17-19H,5-13H2,1-4H3
InChIKeyQUBWEBDFSYDORR-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.35
Rot. Bonds12

About 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol

2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87326548) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID87326548
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCC(C)C(C)(C)OCC(CO)(CO)CO
InChIInChI=1S/C16H34O4/c1-5-6-7-8-9-14(2)15(3,4)20-13-16(10-17,11-18)12-19/h14,17-19H,5-13H2,1-4H3
InChIKeyQUBWEBDFSYDORR-UHFFFAOYSA-N
XLogP2.35
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol (CID 87326548) is 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol is CCCCCCC(C)C(C)(C)OCC(CO)(CO)CO.
What is the InChIKey of 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QUBWEBDFSYDORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4/c1-5-6-7-8-9-14(2)15(3,4)20-13-16(10-17,11-18)12-19/h14,17-19H,5-13H2,1-4H3.
What are the key properties of 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 290.44 g/mol, XLogP of 2.35, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylnonan-2-yloxymethyl)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87326548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).