5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol

C14H30O4 — CID 91997036

IUPAC5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol
SMILESCC(C)C(CC(C)(O)O)C(C)(C)CCC(C)(O)O
InChIInChI=1S/C14H30O4/c1-10(2)11(9-14(6,17)18)12(3,4)7-8-13(5,15)16/h10-11,15-18H,7-9H2,1-6H3
InChIKeyXBFBBUKCPICACJ-UHFFFAOYSA-N
MW262.39 g/mol
LogP1.86
Rot. Bonds7

About 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol

5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol (PubChem CID 91997036) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol.

Molecular Properties

Compound Name5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol
PubChem CID91997036
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol
SMILESCC(C)C(CC(C)(O)O)C(C)(C)CCC(C)(O)O
InChIInChI=1S/C14H30O4/c1-10(2)11(9-14(6,17)18)12(3,4)7-8-13(5,15)16/h10-11,15-18H,7-9H2,1-6H3
InChIKeyXBFBBUKCPICACJ-UHFFFAOYSA-N
XLogP1.86
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol?
The IUPAC name of 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol (CID 91997036) is 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol.
What is the SMILES notation for 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol?
The canonical SMILES for 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol is CC(C)C(CC(C)(O)O)C(C)(C)CCC(C)(O)O.
What is the InChIKey of 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol?
The InChIKey is XBFBBUKCPICACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4/c1-10(2)11(9-14(6,17)18)12(3,4)7-8-13(5,15)16/h10-11,15-18H,7-9H2,1-6H3.
What are the key properties of 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol?
5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol has a molecular weight of 262.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-propan-2-ylnonane-2,2,8,8-tetrol is sourced from PubChem (CID 91997036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).