2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol

C22H48O2 — CID 160731975

IUPAC2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol
SMILESCC(C)C(C)(C)C(C)(C)C(O)CO.CC(C)C(C)C(C)(C)C(C)C
InChIInChI=1S/C11H24O2.C11H24/c1-8(2)10(3,4)11(5,6)9(13)7-12;1-8(2)10(5)11(6,7)9(3)4/h8-9,12-13H,7H2,1-6H3;8-10H,1-7H3
InChIKeyRULPAYSJFUQEOA-UHFFFAOYSA-N
MW344.62 g/mol
LogP6.01
Rot. Bonds7

About 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol

2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol (PubChem CID 160731975) has the molecular formula C22H48O2 and a molecular weight of 344.62 g/mol. Its IUPAC name is 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol.

Molecular Properties

Compound Name2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol
PubChem CID160731975
Molecular FormulaC22H48O2
Molecular Weight344.62 g/mol
Exact Mass344.37
IUPAC Name2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol
SMILESCC(C)C(C)(C)C(C)(C)C(O)CO.CC(C)C(C)C(C)(C)C(C)C
InChIInChI=1S/C11H24O2.C11H24/c1-8(2)10(3,4)11(5,6)9(13)7-12;1-8(2)10(5)11(6,7)9(3)4/h8-9,12-13H,7H2,1-6H3;8-10H,1-7H3
InChIKeyRULPAYSJFUQEOA-UHFFFAOYSA-N
XLogP6.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.62
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol?
The IUPAC name of 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol (CID 160731975) is 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol.
What is the SMILES notation for 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol?
The canonical SMILES for 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol is CC(C)C(C)(C)C(C)(C)C(O)CO.CC(C)C(C)C(C)(C)C(C)C.
What is the InChIKey of 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol?
The InChIKey is RULPAYSJFUQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C11H24/c1-8(2)10(3,4)11(5,6)9(13)7-12;1-8(2)10(5)11(6,7)9(3)4/h8-9,12-13H,7H2,1-6H3;8-10H,1-7H3.
What are the key properties of 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol?
2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol has a molecular weight of 344.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol is sourced from PubChem (CID 160731975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).