3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one

C15H30O5 — CID 87681486

IUPAC3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one
SMILESCC(C)(C)C(C)(O)C(O)C(=O)C(O)C(C)(O)C(C)(C)C
InChIInChI=1S/C15H30O5/c1-12(2,3)14(7,19)10(17)9(16)11(18)15(8,20)13(4,5)6/h10-11,17-20H,1-8H3
InChIKeyBFKDMWUBYOXBMG-UHFFFAOYSA-N
MW290.40 g/mol
LogP0.87
Rot. Bonds4

About 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one

3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one (PubChem CID 87681486) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one.

Molecular Properties

Compound Name3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one
PubChem CID87681486
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one
SMILESCC(C)(C)C(C)(O)C(O)C(=O)C(O)C(C)(O)C(C)(C)C
InChIInChI=1S/C15H30O5/c1-12(2,3)14(7,19)10(17)9(16)11(18)15(8,20)13(4,5)6/h10-11,17-20H,1-8H3
InChIKeyBFKDMWUBYOXBMG-UHFFFAOYSA-N
XLogP0.87
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 58488534
3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione
CID 175535268
2,6-dihydroxy-2,3,5,6-tetramethylheptan-4-one
CID 150831609
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
carbonic acid;2-methylpropan-2-ol
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2-methylpropane-1,1,2-triol
CID 22500679
(3R,4R)-2,2,3,4-tetramethylhexan-3-ol
CID 170849873
(4R)-4-hydroxy-2,2,5,5,6,6-hexamethylheptan-3-one
CID 153298834
carbonic acid;1,2-difluoropropane-1,2-diol
CID 146624455
1,1-dihydroxypropan-2-one;propane-1,1,1-triol
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3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid
CID 151227491

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one?
The IUPAC name of 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one (CID 87681486) is 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one.
What is the SMILES notation for 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one?
The canonical SMILES for 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one is CC(C)(C)C(C)(O)C(O)C(=O)C(O)C(C)(O)C(C)(C)C.
What is the InChIKey of 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one?
The InChIKey is BFKDMWUBYOXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-12(2,3)14(7,19)10(17)9(16)11(18)15(8,20)13(4,5)6/h10-11,17-20H,1-8H3.
What are the key properties of 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one?
3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one has a molecular weight of 290.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one is sourced from PubChem (CID 87681486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).