1,2,3-trihydroxypropyl heptanoate

C10H20O5 — CID 140504504

IUPAC1,2,3-trihydroxypropyl heptanoate
SMILESCCCCCCC(=O)OC(O)C(O)CO
InChIInChI=1S/C10H20O5/c1-2-3-4-5-6-9(13)15-10(14)8(12)7-11/h8,10-12,14H,2-7H2,1H3
InChIKeyWXAZSEHERNHRBH-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.17
Rot. Bonds8

About 1,2,3-trihydroxypropyl heptanoate

1,2,3-trihydroxypropyl heptanoate (PubChem CID 140504504) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is 1,2,3-trihydroxypropyl heptanoate.

Molecular Properties

Compound Name1,2,3-trihydroxypropyl heptanoate
PubChem CID140504504
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name1,2,3-trihydroxypropyl heptanoate
SMILESCCCCCCC(=O)OC(O)C(O)CO
InChIInChI=1S/C10H20O5/c1-2-3-4-5-6-9(13)15-10(14)8(12)7-11/h8,10-12,14H,2-7H2,1H3
InChIKeyWXAZSEHERNHRBH-UHFFFAOYSA-N
XLogP0.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
dihydroxymethyl nonanoate
CID 118275765
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
1-hydroxyethyl decanoate
CID 176884014

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypropyl heptanoate?
The IUPAC name of 1,2,3-trihydroxypropyl heptanoate (CID 140504504) is 1,2,3-trihydroxypropyl heptanoate.
What is the SMILES notation for 1,2,3-trihydroxypropyl heptanoate?
The canonical SMILES for 1,2,3-trihydroxypropyl heptanoate is CCCCCCC(=O)OC(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxypropyl heptanoate?
The InChIKey is WXAZSEHERNHRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5/c1-2-3-4-5-6-9(13)15-10(14)8(12)7-11/h8,10-12,14H,2-7H2,1H3.
What are the key properties of 1,2,3-trihydroxypropyl heptanoate?
1,2,3-trihydroxypropyl heptanoate has a molecular weight of 220.26 g/mol, XLogP of 0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxypropyl heptanoate is sourced from PubChem (CID 140504504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).