2-(hydroxymethyl)heptane-1,2,5-triol

C8H18O4 — CID 54191121

IUPAC2-(hydroxymethyl)heptane-1,2,5-triol
SMILESCCC(O)CCC(O)(CO)CO
InChIInChI=1S/C8H18O4/c1-2-7(11)3-4-8(12,5-9)6-10/h7,9-12H,2-6H2,1H3
InChIKeyPIOYEORVTGRSPZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.75
Rot. Bonds6

About 2-(hydroxymethyl)heptane-1,2,5-triol

2-(hydroxymethyl)heptane-1,2,5-triol (PubChem CID 54191121) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)heptane-1,2,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)heptane-1,2,5-triol
PubChem CID54191121
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-(hydroxymethyl)heptane-1,2,5-triol
SMILESCCC(O)CCC(O)(CO)CO
InChIInChI=1S/C8H18O4/c1-2-7(11)3-4-8(12,5-9)6-10/h7,9-12H,2-6H2,1H3
InChIKeyPIOYEORVTGRSPZ-UHFFFAOYSA-N
XLogP-0.75
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)heptane-1,2,5-triol?
The IUPAC name of 2-(hydroxymethyl)heptane-1,2,5-triol (CID 54191121) is 2-(hydroxymethyl)heptane-1,2,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)heptane-1,2,5-triol?
The canonical SMILES for 2-(hydroxymethyl)heptane-1,2,5-triol is CCC(O)CCC(O)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)heptane-1,2,5-triol?
The InChIKey is PIOYEORVTGRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-2-7(11)3-4-8(12,5-9)6-10/h7,9-12H,2-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)heptane-1,2,5-triol?
2-(hydroxymethyl)heptane-1,2,5-triol has a molecular weight of 178.23 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)heptane-1,2,5-triol is sourced from PubChem (CID 54191121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).