2,3,4,5,6-pentamethylheptane-2,3,5-triol

C12H26O3 — CID 134963377

IUPAC2,3,4,5,6-pentamethylheptane-2,3,5-triol
SMILESCC(C)C(C)(O)C(C)C(C)(O)C(C)(C)O
InChIInChI=1S/C12H26O3/c1-8(2)11(6,14)9(3)12(7,15)10(4,5)13/h8-9,13-15H,1-7H3
InChIKeyHQAHCKDMLNETNU-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.55
Rot. Bonds4

About 2,3,4,5,6-pentamethylheptane-2,3,5-triol

2,3,4,5,6-pentamethylheptane-2,3,5-triol (PubChem CID 134963377) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethylheptane-2,3,5-triol.

Molecular Properties

Compound Name2,3,4,5,6-pentamethylheptane-2,3,5-triol
PubChem CID134963377
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name2,3,4,5,6-pentamethylheptane-2,3,5-triol
SMILESCC(C)C(C)(O)C(C)C(C)(O)C(C)(C)O
InChIInChI=1S/C12H26O3/c1-8(2)11(6,14)9(3)12(7,15)10(4,5)13/h8-9,13-15H,1-7H3
InChIKeyHQAHCKDMLNETNU-UHFFFAOYSA-N
XLogP1.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethylheptane-2,3,5-triol?
The IUPAC name of 2,3,4,5,6-pentamethylheptane-2,3,5-triol (CID 134963377) is 2,3,4,5,6-pentamethylheptane-2,3,5-triol.
What is the SMILES notation for 2,3,4,5,6-pentamethylheptane-2,3,5-triol?
The canonical SMILES for 2,3,4,5,6-pentamethylheptane-2,3,5-triol is CC(C)C(C)(O)C(C)C(C)(O)C(C)(C)O.
What is the InChIKey of 2,3,4,5,6-pentamethylheptane-2,3,5-triol?
The InChIKey is HQAHCKDMLNETNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-8(2)11(6,14)9(3)12(7,15)10(4,5)13/h8-9,13-15H,1-7H3.
What are the key properties of 2,3,4,5,6-pentamethylheptane-2,3,5-triol?
2,3,4,5,6-pentamethylheptane-2,3,5-triol has a molecular weight of 218.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethylheptane-2,3,5-triol is sourced from PubChem (CID 134963377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).