dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate

C15H20O4 — CID 66809374

IUPACdipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC)C=CCC=C1
InChIInChI=1S/C15H20O4/c1-3-10-18-14(16)12-8-6-5-7-9-13(12)15(17)19-11-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyZAEQHWRVSIVSNA-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.71
Rot. Bonds6

About dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate

dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate (PubChem CID 66809374) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
PubChem CID66809374
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC)C=CCC=C1
InChIInChI=1S/C15H20O4/c1-3-10-18-14(16)12-8-6-5-7-9-13(12)15(17)19-11-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyZAEQHWRVSIVSNA-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate
CID 66809425
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
CID 174383205
propyl 4-hydroxybenzoate
CID 66683808
propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate
CID 172774130
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
propyl 2H-oxete-3-carboxylate
CID 54467668
propyl 2-methylbenzoate
CID 23432654
propyl 3-oxocyclopentene-1-carboxylate
CID 102436268
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858

Frequently Asked Questions

What is the IUPAC name of dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
The IUPAC name of dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate (CID 66809374) is dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate.
What is the SMILES notation for dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
The canonical SMILES for dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate is CCCOC(=O)C1=C(C(=O)OCCC)C=CCC=C1.
What is the InChIKey of dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
The InChIKey is ZAEQHWRVSIVSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-10-18-14(16)12-8-6-5-7-9-13(12)15(17)19-11-4-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate is sourced from PubChem (CID 66809374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).