[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate

C38H54O6 — CID 101140709

IUPAC[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCCC)c(=O)cc2)ccc1=O
InChIInChI=1S/C38H54O6/c1-3-5-7-9-11-13-15-17-19-21-37(41)43-35-29-25-31(23-27-33(35)39)32-24-28-34(40)36(30-26-32)44-38(42)22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3
InChIKeyCBFXFGAERZJCLR-UHFFFAOYSA-N
MW606.84 g/mol
LogP9.73
Rot. Bonds23

About [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate

[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate (PubChem CID 101140709) has the molecular formula C38H54O6 and a molecular weight of 606.84 g/mol. Its IUPAC name is [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate.

Molecular Properties

Compound Name[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
PubChem CID101140709
Molecular FormulaC38H54O6
Molecular Weight606.84 g/mol
Exact Mass606.39
IUPAC Name[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCCC)c(=O)cc2)ccc1=O
InChIInChI=1S/C38H54O6/c1-3-5-7-9-11-13-15-17-19-21-37(41)43-35-29-25-31(23-27-33(35)39)32-24-28-34(40)36(30-26-32)44-38(42)22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3
InChIKeyCBFXFGAERZJCLR-UHFFFAOYSA-N
XLogP9.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate?
The IUPAC name of [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate (CID 101140709) is [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate.
What is the SMILES notation for [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate?
The canonical SMILES for [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCCC)c(=O)cc2)ccc1=O.
What is the InChIKey of [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate?
The InChIKey is CBFXFGAERZJCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O6/c1-3-5-7-9-11-13-15-17-19-21-37(41)43-35-29-25-31(23-27-33(35)39)32-24-28-34(40)36(30-26-32)44-38(42)22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3.
What are the key properties of [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate?
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate has a molecular weight of 606.84 g/mol, XLogP of 9.73, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate is sourced from PubChem (CID 101140709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).