2,5,7-trimethyloctane-4,4-diol

C11H24O2 — CID 89236025

IUPAC2,5,7-trimethyloctane-4,4-diol
SMILESCC(C)CC(C)C(O)(O)CC(C)C
InChIInChI=1S/C11H24O2/c1-8(2)6-10(5)11(12,13)7-9(3)4/h8-10,12-13H,6-7H2,1-5H3
InChIKeyFWXCLSCCLWVQMU-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.40
Rot. Bonds5

About 2,5,7-trimethyloctane-4,4-diol

2,5,7-trimethyloctane-4,4-diol (PubChem CID 89236025) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 2,5,7-trimethyloctane-4,4-diol.

Molecular Properties

Compound Name2,5,7-trimethyloctane-4,4-diol
PubChem CID89236025
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name2,5,7-trimethyloctane-4,4-diol
SMILESCC(C)CC(C)C(O)(O)CC(C)C
InChIInChI=1S/C11H24O2/c1-8(2)6-10(5)11(12,13)7-9(3)4/h8-10,12-13H,6-7H2,1-5H3
InChIKeyFWXCLSCCLWVQMU-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyloctane-4,4-diol?
The IUPAC name of 2,5,7-trimethyloctane-4,4-diol (CID 89236025) is 2,5,7-trimethyloctane-4,4-diol.
What is the SMILES notation for 2,5,7-trimethyloctane-4,4-diol?
The canonical SMILES for 2,5,7-trimethyloctane-4,4-diol is CC(C)CC(C)C(O)(O)CC(C)C.
What is the InChIKey of 2,5,7-trimethyloctane-4,4-diol?
The InChIKey is FWXCLSCCLWVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-8(2)6-10(5)11(12,13)7-9(3)4/h8-10,12-13H,6-7H2,1-5H3.
What are the key properties of 2,5,7-trimethyloctane-4,4-diol?
2,5,7-trimethyloctane-4,4-diol has a molecular weight of 188.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyloctane-4,4-diol is sourced from PubChem (CID 89236025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).