2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol

C12H26O5 — CID 174493040

IUPAC2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol
SMILESCC(O)CC(C)COCCC(CO)(CO)CO
InChIInChI=1S/C12H26O5/c1-10(5-11(2)16)6-17-4-3-12(7-13,8-14)9-15/h10-11,13-16H,3-9H2,1-2H3
InChIKeyWGECISVIPXSOTP-UHFFFAOYSA-N
MW250.33 g/mol
LogP-0.24
Rot. Bonds10

About 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol (PubChem CID 174493040) has the molecular formula C12H26O5 and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol
PubChem CID174493040
Molecular FormulaC12H26O5
Molecular Weight250.33 g/mol
Exact Mass250.18
IUPAC Name2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol
SMILESCC(O)CC(C)COCCC(CO)(CO)CO
InChIInChI=1S/C12H26O5/c1-10(5-11(2)16)6-17-4-3-12(7-13,8-14)9-15/h10-11,13-16H,3-9H2,1-2H3
InChIKeyWGECISVIPXSOTP-UHFFFAOYSA-N
XLogP-0.24
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-hydroxyethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87583491
2-amino-2-methyl-4-(2-methylpentoxy)butan-1-ol
CID 103286028
2-(hydroxymethyl)-2-(2-hydroxypropoxymethyl)propane-1,3-diol
CID 21493299
1-(3,3-dimethylbutoxy)propan-2-ol
CID 66225611
2-[2-(dihydroxymethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88669419
2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
CID 106459753
2-methyl-2-[2-(2-methylpropoxy)ethyl]pentan-1-ol
CID 106459431
1-(2-hydroxyethoxy)propan-2-ol
CID 19360868
2-[3-[3-(2-hydroxyethoxy)-2-methylpropoxy]-2-methylpropoxy]ethanol
CID 18784446
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)
CID 118407726
2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol
CID 106508329
tris(pentane-2,4-diol);ruthenium
CID 5231187

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol (CID 174493040) is 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol is CC(O)CC(C)COCCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol?
The InChIKey is WGECISVIPXSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5/c1-10(5-11(2)16)6-17-4-3-12(7-13,8-14)9-15/h10-11,13-16H,3-9H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol has a molecular weight of 250.33 g/mol, XLogP of -0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol is sourced from PubChem (CID 174493040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).