4,4-diethylheptane-3,3-diol

C11H24O2 — CID 22392674

IUPAC4,4-diethylheptane-3,3-diol
SMILESCCCC(CC)(CC)C(O)(O)CC
InChIInChI=1S/C11H24O2/c1-5-9-10(6-2,7-3)11(12,13)8-4/h12-13H,5-9H2,1-4H3
InChIKeyDLSVWPJOXDLSST-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.68
Rot. Bonds6

About 4,4-diethylheptane-3,3-diol

4,4-diethylheptane-3,3-diol (PubChem CID 22392674) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 4,4-diethylheptane-3,3-diol.

Molecular Properties

Compound Name4,4-diethylheptane-3,3-diol
PubChem CID22392674
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name4,4-diethylheptane-3,3-diol
SMILESCCCC(CC)(CC)C(O)(O)CC
InChIInChI=1S/C11H24O2/c1-5-9-10(6-2,7-3)11(12,13)8-4/h12-13H,5-9H2,1-4H3
InChIKeyDLSVWPJOXDLSST-UHFFFAOYSA-N
XLogP2.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexane-1,1,1,2,3,3-hexol
CID 90736618
5-ethylnonane-1,5-diol
CID 87121663
azane;3-ethylhexan-3-ol;hydrochloride
CID 175147879
1,1-bis(sulfanyl)pentane-1,2,2-triol
CID 89422410
butane-1,1,1-triol;hydrochloride
CID 140976874
(3-ethyl-2-methyl-3-propylhexan-2-yl)oxysilane
CID 173222770
sodium;hydride;3-methylhexan-3-ol
CID 175384887
1-chloro-1-(dimethylamino)butan-1-ol
CID 88807122
1-sulfanylhexane-1,1,2,2-tetrol
CID 89422287
9-ethylheptadecan-9-ol
CID 86166082
4-ethyl-7,7-dimethyloctan-4-ol
CID 59856312
1,1-dihydroxypropyl(trimethyl)azanium chloride
CID 87060130

Frequently Asked Questions

What is the IUPAC name of 4,4-diethylheptane-3,3-diol?
The IUPAC name of 4,4-diethylheptane-3,3-diol (CID 22392674) is 4,4-diethylheptane-3,3-diol.
What is the SMILES notation for 4,4-diethylheptane-3,3-diol?
The canonical SMILES for 4,4-diethylheptane-3,3-diol is CCCC(CC)(CC)C(O)(O)CC.
What is the InChIKey of 4,4-diethylheptane-3,3-diol?
The InChIKey is DLSVWPJOXDLSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-5-9-10(6-2,7-3)11(12,13)8-4/h12-13H,5-9H2,1-4H3.
What are the key properties of 4,4-diethylheptane-3,3-diol?
4,4-diethylheptane-3,3-diol has a molecular weight of 188.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethylheptane-3,3-diol is sourced from PubChem (CID 22392674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).