2,3-di(dec-9-enoyloxy)propyl dec-9-enoate

C33H56O6 — CID 87659115

IUPAC2,3-di(dec-9-enoyloxy)propyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C)OC(=O)CCCCCCCC=C
InChIInChI=1S/C33H56O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h4-6,30H,1-3,7-29H2
InChIKeyLIQRIWVJCGZPDH-UHFFFAOYSA-N
MW548.81 g/mol
LogP8.73
Rot. Bonds29

About 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate

2,3-di(dec-9-enoyloxy)propyl dec-9-enoate (PubChem CID 87659115) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate.

Molecular Properties

Compound Name2,3-di(dec-9-enoyloxy)propyl dec-9-enoate
PubChem CID87659115
Molecular FormulaC33H56O6
Molecular Weight548.81 g/mol
Exact Mass548.41
IUPAC Name2,3-di(dec-9-enoyloxy)propyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C)OC(=O)CCCCCCCC=C
InChIInChI=1S/C33H56O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h4-6,30H,1-3,7-29H2
InChIKeyLIQRIWVJCGZPDH-UHFFFAOYSA-N
XLogP8.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 58.73
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate?
The IUPAC name of 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate (CID 87659115) is 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate.
What is the SMILES notation for 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate?
The canonical SMILES for 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate is C=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C)OC(=O)CCCCCCCC=C.
What is the InChIKey of 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate?
The InChIKey is LIQRIWVJCGZPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h4-6,30H,1-3,7-29H2.
What are the key properties of 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate?
2,3-di(dec-9-enoyloxy)propyl dec-9-enoate has a molecular weight of 548.81 g/mol, XLogP of 8.73, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(dec-9-enoyloxy)propyl dec-9-enoate is sourced from PubChem (CID 87659115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).