2-(hydroxymethyl)-7-methyloctane-1,8-diol

C10H22O3 — CID 14716146

IUPAC2-(hydroxymethyl)-7-methyloctane-1,8-diol
SMILESCC(CO)CCCCC(CO)CO
InChIInChI=1S/C10H22O3/c1-9(6-11)4-2-3-5-10(7-12)8-13/h9-13H,2-8H2,1H3
InChIKeyVJXXFHFIFHVLOK-UHFFFAOYSA-N
MW190.28 g/mol
LogP0.78
Rot. Bonds8

About 2-(hydroxymethyl)-7-methyloctane-1,8-diol

2-(hydroxymethyl)-7-methyloctane-1,8-diol (PubChem CID 14716146) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)-7-methyloctane-1,8-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-7-methyloctane-1,8-diol
PubChem CID14716146
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name2-(hydroxymethyl)-7-methyloctane-1,8-diol
SMILESCC(CO)CCCCC(CO)CO
InChIInChI=1S/C10H22O3/c1-9(6-11)4-2-3-5-10(7-12)8-13/h9-13H,2-8H2,1H3
InChIKeyVJXXFHFIFHVLOK-UHFFFAOYSA-N
XLogP0.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-7-methyloctane-1,8-diol?
The IUPAC name of 2-(hydroxymethyl)-7-methyloctane-1,8-diol (CID 14716146) is 2-(hydroxymethyl)-7-methyloctane-1,8-diol.
What is the SMILES notation for 2-(hydroxymethyl)-7-methyloctane-1,8-diol?
The canonical SMILES for 2-(hydroxymethyl)-7-methyloctane-1,8-diol is CC(CO)CCCCC(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-7-methyloctane-1,8-diol?
The InChIKey is VJXXFHFIFHVLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-9(6-11)4-2-3-5-10(7-12)8-13/h9-13H,2-8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-7-methyloctane-1,8-diol?
2-(hydroxymethyl)-7-methyloctane-1,8-diol has a molecular weight of 190.28 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-7-methyloctane-1,8-diol is sourced from PubChem (CID 14716146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).