2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate

C8H20O4 — CID 174549164

IUPAC2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
SMILESCCC(CO)(CO)CCCO.O
InChIInChI=1S/C8H18O3.H2O/c1-2-8(6-10,7-11)4-3-5-9;/h9-11H,2-7H2,1H3;1H2
InChIKeyNTSMAEYMEPDNKX-UHFFFAOYSA-N
MW180.24 g/mol
LogP-0.68
Rot. Bonds6

About 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate

2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate (PubChem CID 174549164) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
PubChem CID174549164
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Name2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
SMILESCCC(CO)(CO)CCCO.O
InChIInChI=1S/C8H18O3.H2O/c1-2-8(6-10,7-11)4-3-5-9;/h9-11H,2-7H2,1H3;1H2
InChIKeyNTSMAEYMEPDNKX-UHFFFAOYSA-N
XLogP-0.68
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
3,3-diethylhexane-1,6-diol
CID 87792714
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
4,4-dibutyloctan-1-ol
CID 58892760
3-butyl-3-ethyloctane-1,8-diol
CID 151923682
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol
CID 88720781
2-butyl-2-propylheptane-1,7-diol
CID 151269549
2,2,5,5-tetraethylheptan-1-ol
CID 20826079
2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;propyl hexanoate
CID 175277806
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate (CID 174549164) is 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate is CCC(CO)(CO)CCCO.O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate?
The InChIKey is NTSMAEYMEPDNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3.H2O/c1-2-8(6-10,7-11)4-3-5-9;/h9-11H,2-7H2,1H3;1H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate?
2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate has a molecular weight of 180.24 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate is sourced from PubChem (CID 174549164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).