(2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol

C16H34O2 — CID 58517080

IUPAC(2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol
SMILESCC(C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C16H34O2/c1-11(2)7-12(3)8-13(4)9-14(5)16(18)15(6)10-17/h11-18H,7-10H2,1-6H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyXQXBGFDDYQTJQR-QCODTGAPSA-N
MW258.45 g/mol
LogP3.71
Rot. Bonds9

About (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol

(2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol (PubChem CID 58517080) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol.

Molecular Properties

Compound Name(2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol
PubChem CID58517080
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name(2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol
SMILESCC(C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C16H34O2/c1-11(2)7-12(3)8-13(4)9-14(5)16(18)15(6)10-17/h11-18H,7-10H2,1-6H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyXQXBGFDDYQTJQR-QCODTGAPSA-N
XLogP3.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol?
The IUPAC name of (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol (CID 58517080) is (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol.
What is the SMILES notation for (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol?
The canonical SMILES for (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol is CC(C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)CO.
What is the InChIKey of (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol?
The InChIKey is XQXBGFDDYQTJQR-QCODTGAPSA-N. The full InChI is InChI=1S/C16H34O2/c1-11(2)7-12(3)8-13(4)9-14(5)16(18)15(6)10-17/h11-18H,7-10H2,1-6H3/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol?
(2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol has a molecular weight of 258.45 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R,8R)-2,4,6,8,10-pentamethylundecane-1,3-diol is sourced from PubChem (CID 58517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).