4-methylheptane-2,4,6-triol

C8H18O3 — CID 90439710

IUPAC4-methylheptane-2,4,6-triol
SMILESCC(O)CC(C)(O)CC(C)O
InChIInChI=1S/C8H18O3/c1-6(9)4-8(3,11)5-7(2)10/h6-7,9-11H,4-5H2,1-3H3
InChIKeyBPPPAPGRJOWZDG-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.28
Rot. Bonds4

About 4-methylheptane-2,4,6-triol

4-methylheptane-2,4,6-triol (PubChem CID 90439710) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 4-methylheptane-2,4,6-triol.

Molecular Properties

Compound Name4-methylheptane-2,4,6-triol
PubChem CID90439710
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name4-methylheptane-2,4,6-triol
SMILESCC(O)CC(C)(O)CC(C)O
InChIInChI=1S/C8H18O3/c1-6(9)4-8(3,11)5-7(2)10/h6-7,9-11H,4-5H2,1-3H3
InChIKeyBPPPAPGRJOWZDG-UHFFFAOYSA-N
XLogP0.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,7,7-trimethyloctane-2,4-diol
CID 90823265
2-methylpentane-2,4-diol
CID 7870
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
2-methanidylpentane-2,4-diol;zirconium
CID 87932896
2-(dimethylamino)pentane-2,4-diol
CID 57216279
(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
4-hydroxy-2,2-dimethylpentanethioic S-acid
CID 118662623
4-methyl-4-nitropentan-2-ol
CID 12028005
ethoxyethane;2-methylpentane-2,4-diol
CID 19391902
2,4,6,8,10-pentamethylundecan-6-ol
CID 134857682
(2S,5S)-5-amino-4,4-dimethylhexan-2-ol
CID 97033653
4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol
CID 175208274

Frequently Asked Questions

What is the IUPAC name of 4-methylheptane-2,4,6-triol?
The IUPAC name of 4-methylheptane-2,4,6-triol (CID 90439710) is 4-methylheptane-2,4,6-triol.
What is the SMILES notation for 4-methylheptane-2,4,6-triol?
The canonical SMILES for 4-methylheptane-2,4,6-triol is CC(O)CC(C)(O)CC(C)O.
What is the InChIKey of 4-methylheptane-2,4,6-triol?
The InChIKey is BPPPAPGRJOWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-6(9)4-8(3,11)5-7(2)10/h6-7,9-11H,4-5H2,1-3H3.
What are the key properties of 4-methylheptane-2,4,6-triol?
4-methylheptane-2,4,6-triol has a molecular weight of 162.23 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptane-2,4,6-triol is sourced from PubChem (CID 90439710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).