3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol

C16H34O6 — CID 87368849

IUPAC3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
SMILESCCCCCOC(CO)COOCC(CO)OCCCCC
InChIInChI=1S/C16H34O6/c1-3-5-7-9-19-15(11-17)13-21-22-14-16(12-18)20-10-8-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyMKPZRUSZAVPXIH-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.07
Rot. Bonds17

About 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol

3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol (PubChem CID 87368849) has the molecular formula C16H34O6 and a molecular weight of 322.44 g/mol. Its IUPAC name is 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol.

Molecular Properties

Compound Name3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
PubChem CID87368849
Molecular FormulaC16H34O6
Molecular Weight322.44 g/mol
Exact Mass322.24
IUPAC Name3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
SMILESCCCCCOC(CO)COOCC(CO)OCCCCC
InChIInChI=1S/C16H34O6/c1-3-5-7-9-19-15(11-17)13-21-22-14-16(12-18)20-10-8-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyMKPZRUSZAVPXIH-UHFFFAOYSA-N
XLogP2.07
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
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-hexadecoxypropane-1,3-diol
CID 12924931
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-propan-2-yloxy-2-tetradecoxypropan-1-ol
CID 126584674
3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
CID 87374955
3-(2-dodecoxy-3-hydroxypropoxy)propane-1,2-diol
CID 54180430
2-dodecoxytridecan-1-ol
CID 23171962

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol?
The IUPAC name of 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol (CID 87368849) is 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol.
What is the SMILES notation for 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol?
The canonical SMILES for 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol is CCCCCOC(CO)COOCC(CO)OCCCCC.
What is the InChIKey of 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol?
The InChIKey is MKPZRUSZAVPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6/c1-3-5-7-9-19-15(11-17)13-21-22-14-16(12-18)20-10-8-6-4-2/h15-18H,3-14H2,1-2H3.
What are the key properties of 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol?
3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol has a molecular weight of 322.44 g/mol, XLogP of 2.07, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol is sourced from PubChem (CID 87368849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).