2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol

C15H32O4 — CID 87525337

IUPAC2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
SMILESCCCCCOC(CCCCC)C(CO)(CO)CO
InChIInChI=1S/C15H32O4/c1-3-5-7-9-14(19-10-8-6-4-2)15(11-16,12-17)13-18/h14,16-18H,3-13H2,1-2H3
InChIKeyGLLJNTVSEOZZTN-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.11
Rot. Bonds13

About 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol

2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol (PubChem CID 87525337) has the molecular formula C15H32O4 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
PubChem CID87525337
Molecular FormulaC15H32O4
Molecular Weight276.42 g/mol
Exact Mass276.23
IUPAC Name2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
SMILESCCCCCOC(CCCCC)C(CO)(CO)CO
InChIInChI=1S/C15H32O4/c1-3-5-7-9-14(19-10-8-6-4-2)15(11-16,12-17)13-18/h14,16-18H,3-13H2,1-2H3
InChIKeyGLLJNTVSEOZZTN-UHFFFAOYSA-N
XLogP2.11
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 87402507
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
4,4,4-trifluoro-3-heptoxybutan-1-ol
CID 19905066
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87441562
2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
CID 70520234
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
CID 54219937
2-dodecoxytridecan-1-ol
CID 23171962
2-tetradecoxydecan-1-ol
CID 155667265

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol (CID 87525337) is 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol is CCCCCOC(CCCCC)C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol?
The InChIKey is GLLJNTVSEOZZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4/c1-3-5-7-9-14(19-10-8-6-4-2)15(11-16,12-17)13-18/h14,16-18H,3-13H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol has a molecular weight of 276.42 g/mol, XLogP of 2.11, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol is sourced from PubChem (CID 87525337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).