[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate

C27H46O6 — CID 163040310

IUPAC[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate
SMILESCC/C=C/CCCCCCCOC(=O)CCCCCCCCCCC[C@H]1COC(=O)C(=O)O1
InChIInChI=1S/C27H46O6/c1-2-3-4-5-6-10-13-16-19-22-31-25(28)21-18-15-12-9-7-8-11-14-17-20-24-23-32-26(29)27(30)33-24/h3-4,24H,2,5-23H2,1H3/b4-3+/t24-/m0/s1
InChIKeyZPLQRDDVBBPGNF-ODIYJBSKSA-N
MW466.66 g/mol
LogP6.60
Rot. Bonds21

About [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate

[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate (PubChem CID 163040310) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate.

Molecular Properties

Compound Name[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate
PubChem CID163040310
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Name[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate
SMILESCC/C=C/CCCCCCCOC(=O)CCCCCCCCCCC[C@H]1COC(=O)C(=O)O1
InChIInChI=1S/C27H46O6/c1-2-3-4-5-6-10-13-16-19-22-31-25(28)21-18-15-12-9-7-8-11-14-17-20-24-23-32-26(29)27(30)33-24/h3-4,24H,2,5-23H2,1H3/b4-3+/t24-/m0/s1
InChIKeyZPLQRDDVBBPGNF-ODIYJBSKSA-N
XLogP6.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate?
The IUPAC name of [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate (CID 163040310) is [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate.
What is the SMILES notation for [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate?
The canonical SMILES for [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate is CC/C=C/CCCCCCCOC(=O)CCCCCCCCCCC[C@H]1COC(=O)C(=O)O1.
What is the InChIKey of [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate?
The InChIKey is ZPLQRDDVBBPGNF-ODIYJBSKSA-N. The full InChI is InChI=1S/C27H46O6/c1-2-3-4-5-6-10-13-16-19-22-31-25(28)21-18-15-12-9-7-8-11-14-17-20-24-23-32-26(29)27(30)33-24/h3-4,24H,2,5-23H2,1H3/b4-3+/t24-/m0/s1.
What are the key properties of [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate?
[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate has a molecular weight of 466.66 g/mol, XLogP of 6.60, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate is sourced from PubChem (CID 163040310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).