(2S)-3-pentoxypropane-1,2-diol

C8H18O3 — CID 56628191

IUPAC(2S)-3-pentoxypropane-1,2-diol
SMILESCCCCCOC[C@@H](O)CO
InChIInChI=1S/C8H18O3/c1-2-3-4-5-11-7-8(10)6-9/h8-10H,2-7H2,1H3/t8-/m0/s1
InChIKeyFQJXITFHANYMET-QMMMGPOBSA-N
MW162.23 g/mol
LogP0.55
Rot. Bonds7

About (2S)-3-pentoxypropane-1,2-diol

(2S)-3-pentoxypropane-1,2-diol (PubChem CID 56628191) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is (2S)-3-pentoxypropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-pentoxypropane-1,2-diol
PubChem CID56628191
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name(2S)-3-pentoxypropane-1,2-diol
SMILESCCCCCOC[C@@H](O)CO
InChIInChI=1S/C8H18O3/c1-2-3-4-5-11-7-8(10)6-9/h8-10H,2-7H2,1H3/t8-/m0/s1
InChIKeyFQJXITFHANYMET-QMMMGPOBSA-N
XLogP0.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol
CID 174793085
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535

Frequently Asked Questions

What is the IUPAC name of (2S)-3-pentoxypropane-1,2-diol?
The IUPAC name of (2S)-3-pentoxypropane-1,2-diol (CID 56628191) is (2S)-3-pentoxypropane-1,2-diol.
What is the SMILES notation for (2S)-3-pentoxypropane-1,2-diol?
The canonical SMILES for (2S)-3-pentoxypropane-1,2-diol is CCCCCOC[C@@H](O)CO.
What is the InChIKey of (2S)-3-pentoxypropane-1,2-diol?
The InChIKey is FQJXITFHANYMET-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H18O3/c1-2-3-4-5-11-7-8(10)6-9/h8-10H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-3-pentoxypropane-1,2-diol?
(2S)-3-pentoxypropane-1,2-diol has a molecular weight of 162.23 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-pentoxypropane-1,2-diol is sourced from PubChem (CID 56628191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).