4,7,7-trimethyloctane-2,4-diol

C11H24O2 — CID 90823265

IUPAC4,7,7-trimethyloctane-2,4-diol
SMILESCC(O)CC(C)(O)CCC(C)(C)C
InChIInChI=1S/C11H24O2/c1-9(12)8-11(5,13)7-6-10(2,3)4/h9,12-13H,6-8H2,1-5H3
InChIKeyFDTVRZPMFVGSQC-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.33
Rot. Bonds4

About 4,7,7-trimethyloctane-2,4-diol

4,7,7-trimethyloctane-2,4-diol (PubChem CID 90823265) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 4,7,7-trimethyloctane-2,4-diol.

Molecular Properties

Compound Name4,7,7-trimethyloctane-2,4-diol
PubChem CID90823265
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name4,7,7-trimethyloctane-2,4-diol
SMILESCC(O)CC(C)(O)CCC(C)(C)C
InChIInChI=1S/C11H24O2/c1-9(12)8-11(5,13)7-6-10(2,3)4/h9,12-13H,6-8H2,1-5H3
InChIKeyFDTVRZPMFVGSQC-UHFFFAOYSA-N
XLogP2.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylheptane-2,4,6-triol
CID 90439710
4,4,7,7-tetramethyloctan-2-ol
CID 64716189
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
2-methylpentane-2,4-diol
CID 7870
4,4,8,8-tetramethylnonan-2-ol
CID 122384584
4,4,6,8,8-pentamethylnonan-2-ol
CID 156689578
7,7-bis(2-hydroxyethyl)-3-methyldecane-1,3,5,9-tetrol
CID 57251180
1-(ethylamino)-2,5,5-trimethylhexan-2-ol
CID 66039846
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
(2S)-4-tert-butylperoxy-4-methylpentan-2-ol
CID 124559678

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyloctane-2,4-diol?
The IUPAC name of 4,7,7-trimethyloctane-2,4-diol (CID 90823265) is 4,7,7-trimethyloctane-2,4-diol.
What is the SMILES notation for 4,7,7-trimethyloctane-2,4-diol?
The canonical SMILES for 4,7,7-trimethyloctane-2,4-diol is CC(O)CC(C)(O)CCC(C)(C)C.
What is the InChIKey of 4,7,7-trimethyloctane-2,4-diol?
The InChIKey is FDTVRZPMFVGSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-9(12)8-11(5,13)7-6-10(2,3)4/h9,12-13H,6-8H2,1-5H3.
What are the key properties of 4,7,7-trimethyloctane-2,4-diol?
4,7,7-trimethyloctane-2,4-diol has a molecular weight of 188.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyloctane-2,4-diol is sourced from PubChem (CID 90823265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).