[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate

C29H54O6 — CID 88898817

IUPAC[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=O
InChIInChI=1S/C29H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28(32)34-26-27(25-31)35-29(33)23-20-17-14-15-18-21-24-30/h24,27,31H,2-23,25-26H2,1H3
InChIKeyHAVSVYRRLSFHER-UHFFFAOYSA-N
MW498.75 g/mol
LogP7.23
Rot. Bonds27

About [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate

[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate (PubChem CID 88898817) has the molecular formula C29H54O6 and a molecular weight of 498.75 g/mol. Its IUPAC name is [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate
PubChem CID88898817
Molecular FormulaC29H54O6
Molecular Weight498.75 g/mol
Exact Mass498.39
IUPAC Name[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=O
InChIInChI=1S/C29H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28(32)34-26-27(25-31)35-29(33)23-20-17-14-15-18-21-24-30/h24,27,31H,2-23,25-26H2,1H3
InChIKeyHAVSVYRRLSFHER-UHFFFAOYSA-N
XLogP7.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (E)-octadec-11-enoate
CID 134738103
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate?
The IUPAC name of [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate (CID 88898817) is [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate.
What is the SMILES notation for [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate?
The canonical SMILES for [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=O.
What is the InChIKey of [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate?
The InChIKey is HAVSVYRRLSFHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28(32)34-26-27(25-31)35-29(33)23-20-17-14-15-18-21-24-30/h24,27,31H,2-23,25-26H2,1H3.
What are the key properties of [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate?
[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate has a molecular weight of 498.75 g/mol, XLogP of 7.23, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate is sourced from PubChem (CID 88898817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).