5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol

C12H24O3 — CID 103457082

IUPAC5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol
SMILESCC(C)(C)C(O)C(O)CCC1CCCO1
InChIInChI=1S/C12H24O3/c1-12(2,3)11(14)10(13)7-6-9-5-4-8-15-9/h9-11,13-14H,4-8H2,1-3H3
InChIKeyCLOZXGHNTWTAPJ-UHFFFAOYSA-N
MW216.32 g/mol
LogP1.71
Rot. Bonds4

About 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol

5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol (PubChem CID 103457082) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol.

Molecular Properties

Compound Name5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol
PubChem CID103457082
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol
SMILESCC(C)(C)C(O)C(O)CCC1CCCO1
InChIInChI=1S/C12H24O3/c1-12(2,3)11(14)10(13)7-6-9-5-4-8-15-9/h9-11,13-14H,4-8H2,1-3H3
InChIKeyCLOZXGHNTWTAPJ-UHFFFAOYSA-N
XLogP1.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-2-yl)heptane-3,4-diol
CID 103454796
4-methyl-1-(oxolan-2-yl)hexan-3-ol
CID 65162291
4,4-dimethyl-1-(oxolan-2-yl)hexan-3-ol
CID 115809388
4-(dimethylamino)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 79047027
4-(diethylamino)-4-methyl-1-(oxolan-2-yl)hexan-3-ol
CID 79064624
2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane
CID 83141240
4-ethoxy-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 116713726
4-methoxy-1-(oxolan-2-yl)heptan-3-ol
CID 116711704
(2R)-4-[(2R)-oxan-2-yl]butan-2-ol
CID 11171126
4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 79051804
1-(oxolan-2-yl)octane-4,5-diol
CID 103454832
(2R)-4-[(2R)-oxolan-2-yl]butan-2-amine
CID 7380763

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol?
The IUPAC name of 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol (CID 103457082) is 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol.
What is the SMILES notation for 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol?
The canonical SMILES for 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol is CC(C)(C)C(O)C(O)CCC1CCCO1.
What is the InChIKey of 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol?
The InChIKey is CLOZXGHNTWTAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-12(2,3)11(14)10(13)7-6-9-5-4-8-15-9/h9-11,13-14H,4-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol?
5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol has a molecular weight of 216.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol is sourced from PubChem (CID 103457082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).