4,5,6-tripentoxyhexane-1,2,3-triol

C21H44O6 — CID 88729253

IUPAC4,5,6-tripentoxyhexane-1,2,3-triol
SMILESCCCCCOCC(OCCCCC)C(OCCCCC)C(O)C(O)CO
InChIInChI=1S/C21H44O6/c1-4-7-10-13-25-17-19(26-14-11-8-5-2)21(20(24)18(23)16-22)27-15-12-9-6-3/h18-24H,4-17H2,1-3H3
InChIKeyLHQLJGYRMIKFEC-UHFFFAOYSA-N
MW392.58 g/mol
LogP3.06
Rot. Bonds20

About 4,5,6-tripentoxyhexane-1,2,3-triol

4,5,6-tripentoxyhexane-1,2,3-triol (PubChem CID 88729253) has the molecular formula C21H44O6 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4,5,6-tripentoxyhexane-1,2,3-triol.

Molecular Properties

Compound Name4,5,6-tripentoxyhexane-1,2,3-triol
PubChem CID88729253
Molecular FormulaC21H44O6
Molecular Weight392.58 g/mol
Exact Mass392.31
IUPAC Name4,5,6-tripentoxyhexane-1,2,3-triol
SMILESCCCCCOCC(OCCCCC)C(OCCCCC)C(O)C(O)CO
InChIInChI=1S/C21H44O6/c1-4-7-10-13-25-17-19(26-14-11-8-5-2)21(20(24)18(23)16-22)27-15-12-9-6-3/h18-24H,4-17H2,1-3H3
InChIKeyLHQLJGYRMIKFEC-UHFFFAOYSA-N
XLogP3.06
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 175531574
2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180
5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
3-dodecoxypentadecane-1,2-diol
CID 87070951
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
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium
CID 11400196
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808

Frequently Asked Questions

What is the IUPAC name of 4,5,6-tripentoxyhexane-1,2,3-triol?
The IUPAC name of 4,5,6-tripentoxyhexane-1,2,3-triol (CID 88729253) is 4,5,6-tripentoxyhexane-1,2,3-triol.
What is the SMILES notation for 4,5,6-tripentoxyhexane-1,2,3-triol?
The canonical SMILES for 4,5,6-tripentoxyhexane-1,2,3-triol is CCCCCOCC(OCCCCC)C(OCCCCC)C(O)C(O)CO.
What is the InChIKey of 4,5,6-tripentoxyhexane-1,2,3-triol?
The InChIKey is LHQLJGYRMIKFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O6/c1-4-7-10-13-25-17-19(26-14-11-8-5-2)21(20(24)18(23)16-22)27-15-12-9-6-3/h18-24H,4-17H2,1-3H3.
What are the key properties of 4,5,6-tripentoxyhexane-1,2,3-triol?
4,5,6-tripentoxyhexane-1,2,3-triol has a molecular weight of 392.58 g/mol, XLogP of 3.06, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tripentoxyhexane-1,2,3-triol is sourced from PubChem (CID 88729253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).