2,2,4,4,6,6-hexamethylheptane-3,3-diol

C13H28O2 — CID 19375236

IUPAC2,2,4,4,6,6-hexamethylheptane-3,3-diol
SMILESCC(C)(C)CC(C)(C)C(O)(O)C(C)(C)C
InChIInChI=1S/C13H28O2/c1-10(2,3)9-12(7,8)13(14,15)11(4,5)6/h14-15H,9H2,1-8H3
InChIKeyCTKQLICERBAERF-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.18
Rot. Bonds2

About 2,2,4,4,6,6-hexamethylheptane-3,3-diol

2,2,4,4,6,6-hexamethylheptane-3,3-diol (PubChem CID 19375236) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexamethylheptane-3,3-diol.

Molecular Properties

Compound Name2,2,4,4,6,6-hexamethylheptane-3,3-diol
PubChem CID19375236
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2,2,4,4,6,6-hexamethylheptane-3,3-diol
SMILESCC(C)(C)CC(C)(C)C(O)(O)C(C)(C)C
InChIInChI=1S/C13H28O2/c1-10(2,3)9-12(7,8)13(14,15)11(4,5)6/h14-15H,9H2,1-8H3
InChIKeyCTKQLICERBAERF-UHFFFAOYSA-N
XLogP3.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.18
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 2,2,4,4,6,6-hexamethylheptane-3,3-diol?
The IUPAC name of 2,2,4,4,6,6-hexamethylheptane-3,3-diol (CID 19375236) is 2,2,4,4,6,6-hexamethylheptane-3,3-diol.
What is the SMILES notation for 2,2,4,4,6,6-hexamethylheptane-3,3-diol?
The canonical SMILES for 2,2,4,4,6,6-hexamethylheptane-3,3-diol is CC(C)(C)CC(C)(C)C(O)(O)C(C)(C)C.
What is the InChIKey of 2,2,4,4,6,6-hexamethylheptane-3,3-diol?
The InChIKey is CTKQLICERBAERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-10(2,3)9-12(7,8)13(14,15)11(4,5)6/h14-15H,9H2,1-8H3.
What are the key properties of 2,2,4,4,6,6-hexamethylheptane-3,3-diol?
2,2,4,4,6,6-hexamethylheptane-3,3-diol has a molecular weight of 216.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexamethylheptane-3,3-diol is sourced from PubChem (CID 19375236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).