(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate

C25H44O5 — CID 146171532

IUPAC(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate
SMILESCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CC
InChIInChI=1S/C25H44O5/c1-3-5-7-9-11-13-15-17-19-24(27)29-21-23(26)22-30-25(28)20-18-16-14-12-10-8-6-4-2/h3-6,23,26H,7-22H2,1-2H3
InChIKeyBNMVTQOFGJAVAB-UHFFFAOYSA-N
MW424.62 g/mol
LogP6.05
Rot. Bonds20

About (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate

(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate (PubChem CID 146171532) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate
PubChem CID146171532
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate
SMILESCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CC
InChIInChI=1S/C25H44O5/c1-3-5-7-9-11-13-15-17-19-24(27)29-21-23(26)22-30-25(28)20-18-16-14-12-10-8-6-4-2/h3-6,23,26H,7-22H2,1-2H3
InChIKeyBNMVTQOFGJAVAB-UHFFFAOYSA-N
XLogP6.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dihydroxypropyl] (Z)-undec-9-enoate;ethane
CID 154585555
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate?
The IUPAC name of (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate (CID 146171532) is (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate.
What is the SMILES notation for (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate?
The canonical SMILES for (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate is CC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CC.
What is the InChIKey of (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate?
The InChIKey is BNMVTQOFGJAVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-3-5-7-9-11-13-15-17-19-24(27)29-21-23(26)22-30-25(28)20-18-16-14-12-10-8-6-4-2/h3-6,23,26H,7-22H2,1-2H3.
What are the key properties of (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate?
(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate has a molecular weight of 424.62 g/mol, XLogP of 6.05, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate is sourced from PubChem (CID 146171532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).