2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol

C16H32O4 — CID 123662386

IUPAC2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol
SMILESCCCCCC1CC(O)C(OC(CC)CC)C(CO)O1
InChIInChI=1S/C16H32O4/c1-4-7-8-9-13-10-14(18)16(15(11-17)19-13)20-12(5-2)6-3/h12-18H,4-11H2,1-3H3
InChIKeyCHDRGWWLJSDRCW-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.65
Rot. Bonds9

About 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol

2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol (PubChem CID 123662386) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol
PubChem CID123662386
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol
SMILESCCCCCC1CC(O)C(OC(CC)CC)C(CO)O1
InChIInChI=1S/C16H32O4/c1-4-7-8-9-13-10-14(18)16(15(11-17)19-13)20-12(5-2)6-3/h12-18H,4-11H2,1-3H3
InChIKeyCHDRGWWLJSDRCW-UHFFFAOYSA-N
XLogP2.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
2-(3-ethyl-2-methylpentan-3-yl)-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 134345194
(3S,6R)-2-(hydroxymethyl)-6-octan-3-yloxyoxane-3,4,5-triol
CID 70889334
3-bromo-2-ethyl-9-pentyloxonane-5,6-diol
CID 123783471
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R)-octan-3-yl]oxyoxane-3,4,5-triol
CID 99129955
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
CID 145127293
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
2-heptyl-4-methyloxetane
CID 174470649
2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70658840

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol?
The IUPAC name of 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol (CID 123662386) is 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol is CCCCCC1CC(O)C(OC(CC)CC)C(CO)O1.
What is the InChIKey of 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol?
The InChIKey is CHDRGWWLJSDRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-4-7-8-9-13-10-14(18)16(15(11-17)19-13)20-12(5-2)6-3/h12-18H,4-11H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol?
2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol has a molecular weight of 288.43 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol is sourced from PubChem (CID 123662386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).