(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate

C29H54O5 — CID 138207911

IUPAC(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C29H54O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-10-8-6-4-2/h12-13,27,30H,3-11,14-26H2,1-2H3/b13-12-
InChIKeyLZTIRUMNRWIXEF-SEYXRHQNSA-N
MW482.75 g/mol
LogP7.83
Rot. Bonds25

About (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate

(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate (PubChem CID 138207911) has the molecular formula C29H54O5 and a molecular weight of 482.75 g/mol. Its IUPAC name is (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
PubChem CID138207911
Molecular FormulaC29H54O5
Molecular Weight482.75 g/mol
Exact Mass482.40
IUPAC Name(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C29H54O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-10-8-6-4-2/h12-13,27,30H,3-11,14-26H2,1-2H3/b13-12-
InChIKeyLZTIRUMNRWIXEF-SEYXRHQNSA-N
XLogP7.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.83
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

[(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
[(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
[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate
CID 138136985

Frequently Asked Questions

What is the IUPAC name of (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate?
The IUPAC name of (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate (CID 138207911) is (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate.
What is the SMILES notation for (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate?
The canonical SMILES for (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC.
What is the InChIKey of (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate?
The InChIKey is LZTIRUMNRWIXEF-SEYXRHQNSA-N. The full InChI is InChI=1S/C29H54O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-10-8-6-4-2/h12-13,27,30H,3-11,14-26H2,1-2H3/b13-12-.
What are the key properties of (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate?
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate has a molecular weight of 482.75 g/mol, XLogP of 7.83, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate is sourced from PubChem (CID 138207911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).