diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate

C27H38O5 — CID 134983705

IUPACdiethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate
SMILESCCC/C1=C(CCC)/C(COc2ccccc2)=C\CC(C(=O)OCC)(C(=O)OCC)CC1
InChIInChI=1S/C27H38O5/c1-5-12-21-16-18-27(25(28)30-7-3,26(29)31-8-4)19-17-22(24(21)13-6-2)20-32-23-14-10-9-11-15-23/h9-11,14-15,17H,5-8,12-13,16,18-20H2,1-4H3/b22-17-,24-21-
InChIKeyNTHMCRMZJYKXOT-CCLMEWPCSA-N
MW442.60 g/mol
LogP6.19
Rot. Bonds11

About diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate

diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate (PubChem CID 134983705) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate
PubChem CID134983705
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Namediethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate
SMILESCCC/C1=C(CCC)/C(COc2ccccc2)=C\CC(C(=O)OCC)(C(=O)OCC)CC1
InChIInChI=1S/C27H38O5/c1-5-12-21-16-18-27(25(28)30-7-3,26(29)31-8-4)19-17-22(24(21)13-6-2)20-32-23-14-10-9-11-15-23/h9-11,14-15,17H,5-8,12-13,16,18-20H2,1-4H3/b22-17-,24-21-
InChIKeyNTHMCRMZJYKXOT-CCLMEWPCSA-N
XLogP6.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate?
The IUPAC name of diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate (CID 134983705) is diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate is CCC/C1=C(CCC)/C(COc2ccccc2)=C\CC(C(=O)OCC)(C(=O)OCC)CC1.
What is the InChIKey of diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate?
The InChIKey is NTHMCRMZJYKXOT-CCLMEWPCSA-N. The full InChI is InChI=1S/C27H38O5/c1-5-12-21-16-18-27(25(28)30-7-3,26(29)31-8-4)19-17-22(24(21)13-6-2)20-32-23-14-10-9-11-15-23/h9-11,14-15,17H,5-8,12-13,16,18-20H2,1-4H3/b22-17-,24-21-.
What are the key properties of diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate?
diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate has a molecular weight of 442.60 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate is sourced from PubChem (CID 134983705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).