[3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate

C17H30O7 — CID 87464373

IUPAC[3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CO
InChIInChI=1S/C17H30O7/c1-3-5-7-9-15(19)22-12-14(24-17(21)11-18)13-23-16(20)10-8-6-4-2/h14,18H,3-13H2,1-2H3
InChIKeyNCVSHLZBPOAKSW-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.14
Rot. Bonds14

About [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate

[3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate (PubChem CID 87464373) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate.

Molecular Properties

Compound Name[3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate
PubChem CID87464373
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name[3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CO
InChIInChI=1S/C17H30O7/c1-3-5-7-9-15(19)22-12-14(24-17(21)11-18)13-23-16(20)10-8-6-4-2/h14,18H,3-13H2,1-2H3
InChIKeyNCVSHLZBPOAKSW-UHFFFAOYSA-N
XLogP2.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate?
The IUPAC name of [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate (CID 87464373) is [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate.
What is the SMILES notation for [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate?
The canonical SMILES for [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate is CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CO.
What is the InChIKey of [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate?
The InChIKey is NCVSHLZBPOAKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O7/c1-3-5-7-9-15(19)22-12-14(24-17(21)11-18)13-23-16(20)10-8-6-4-2/h14,18H,3-13H2,1-2H3.
What are the key properties of [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate?
[3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate has a molecular weight of 346.42 g/mol, XLogP of 2.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate is sourced from PubChem (CID 87464373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).