(3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate

C25H44O5 — CID 13365715

IUPAC(3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=C
InChIInChI=1S/C25H44O5/c1-3-5-7-9-11-13-15-17-19-24(27)29-22-23(21-26)30-25(28)20-18-16-14-12-10-8-6-4-2/h3-4,23,26H,1-2,5-22H2
InChIKeyHNOJSYCUUNANIX-UHFFFAOYSA-N
MW424.62 g/mol
LogP6.05
Rot. Bonds22

About (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate

(3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate (PubChem CID 13365715) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate.

Molecular Properties

Compound Name(3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate
PubChem CID13365715
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name(3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=C
InChIInChI=1S/C25H44O5/c1-3-5-7-9-11-13-15-17-19-24(27)29-22-23(21-26)30-25(28)20-18-16-14-12-10-8-6-4-2/h3-4,23,26H,1-2,5-22H2
InChIKeyHNOJSYCUUNANIX-UHFFFAOYSA-N
XLogP6.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
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] dec-9-enoate
CID 53301863
[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate
CID 88898817
[(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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate?
The IUPAC name of (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate (CID 13365715) is (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate.
What is the SMILES notation for (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate?
The canonical SMILES for (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate is C=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=C.
What is the InChIKey of (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate?
The InChIKey is HNOJSYCUUNANIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-3-5-7-9-11-13-15-17-19-24(27)29-22-23(21-26)30-25(28)20-18-16-14-12-10-8-6-4-2/h3-4,23,26H,1-2,5-22H2.
What are the key properties of (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate?
(3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate has a molecular weight of 424.62 g/mol, XLogP of 6.05, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate is sourced from PubChem (CID 13365715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).