(2S)-2-hydroperoxy-3-pentoxypropan-1-ol

C8H18O4 — CID 87237647

IUPAC(2S)-2-hydroperoxy-3-pentoxypropan-1-ol
SMILESCCCCCOC[C@H](CO)OO
InChIInChI=1S/C8H18O4/c1-2-3-4-5-11-7-8(6-9)12-10/h8-10H,2-7H2,1H3/t8-/m0/s1
InChIKeyPLRDNYJFFAWVHO-QMMMGPOBSA-N
MW178.23 g/mol
LogP1.04
Rot. Bonds8

About (2S)-2-hydroperoxy-3-pentoxypropan-1-ol

(2S)-2-hydroperoxy-3-pentoxypropan-1-ol (PubChem CID 87237647) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is (2S)-2-hydroperoxy-3-pentoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-hydroperoxy-3-pentoxypropan-1-ol
PubChem CID87237647
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name(2S)-2-hydroperoxy-3-pentoxypropan-1-ol
SMILESCCCCCOC[C@H](CO)OO
InChIInChI=1S/C8H18O4/c1-2-3-4-5-11-7-8(6-9)12-10/h8-10H,2-7H2,1H3/t8-/m0/s1
InChIKeyPLRDNYJFFAWVHO-QMMMGPOBSA-N
XLogP1.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476
2-(decoxymethyl)propane-1,3-diol
CID 138675067
2-methyl-3-pentoxypropan-1-ol
CID 56616960
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroperoxy-3-pentoxypropan-1-ol?
The IUPAC name of (2S)-2-hydroperoxy-3-pentoxypropan-1-ol (CID 87237647) is (2S)-2-hydroperoxy-3-pentoxypropan-1-ol.
What is the SMILES notation for (2S)-2-hydroperoxy-3-pentoxypropan-1-ol?
The canonical SMILES for (2S)-2-hydroperoxy-3-pentoxypropan-1-ol is CCCCCOC[C@H](CO)OO.
What is the InChIKey of (2S)-2-hydroperoxy-3-pentoxypropan-1-ol?
The InChIKey is PLRDNYJFFAWVHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H18O4/c1-2-3-4-5-11-7-8(6-9)12-10/h8-10H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-hydroperoxy-3-pentoxypropan-1-ol?
(2S)-2-hydroperoxy-3-pentoxypropan-1-ol has a molecular weight of 178.23 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroperoxy-3-pentoxypropan-1-ol is sourced from PubChem (CID 87237647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).