2,4-dimethylheptane-2,3,4-triol

C9H20O3 — CID 141035400

IUPAC2,4-dimethylheptane-2,3,4-triol
SMILESCCCC(C)(O)C(O)C(C)(C)O
InChIInChI=1S/C9H20O3/c1-5-6-9(4,12)7(10)8(2,3)11/h7,10-12H,5-6H2,1-4H3
InChIKeyNFONXGJTBIDJCH-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.67
Rot. Bonds4

About 2,4-dimethylheptane-2,3,4-triol

2,4-dimethylheptane-2,3,4-triol (PubChem CID 141035400) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,4-dimethylheptane-2,3,4-triol.

Molecular Properties

Compound Name2,4-dimethylheptane-2,3,4-triol
PubChem CID141035400
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2,4-dimethylheptane-2,3,4-triol
SMILESCCCC(C)(O)C(O)C(C)(C)O
InChIInChI=1S/C9H20O3/c1-5-6-9(4,12)7(10)8(2,3)11/h7,10-12H,5-6H2,1-4H3
InChIKeyNFONXGJTBIDJCH-UHFFFAOYSA-N
XLogP0.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylheptane-2,3,4-triol
CID 158291327
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2,4-dimethylpentane-2,3,4-triol;propane-1,2,3-triol
CID 161347790
3-methyl-3-propylhexan-2-ol
CID 20501676
(3S)-3-fluoro-2,3-dimethylhexane
CID 169026252
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
3-methyl-3-propylhexane-1,1-diol
CID 88855080
3-chloro-2,4-dimethyloctane-2,4-diol
CID 102249443
3,4-dipropylheptane-2,4-diol
CID 135285239
(E)-5-hydroxy-4,5-dimethyloct-2-enal
CID 87291913
2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile
CID 134854737
butane;propane-2,2-diol
CID 142587058

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylheptane-2,3,4-triol?
The IUPAC name of 2,4-dimethylheptane-2,3,4-triol (CID 141035400) is 2,4-dimethylheptane-2,3,4-triol.
What is the SMILES notation for 2,4-dimethylheptane-2,3,4-triol?
The canonical SMILES for 2,4-dimethylheptane-2,3,4-triol is CCCC(C)(O)C(O)C(C)(C)O.
What is the InChIKey of 2,4-dimethylheptane-2,3,4-triol?
The InChIKey is NFONXGJTBIDJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-5-6-9(4,12)7(10)8(2,3)11/h7,10-12H,5-6H2,1-4H3.
What are the key properties of 2,4-dimethylheptane-2,3,4-triol?
2,4-dimethylheptane-2,3,4-triol has a molecular weight of 176.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylheptane-2,3,4-triol is sourced from PubChem (CID 141035400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).