dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate

C16H22O4 — CID 66809425

IUPACdipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC)C=C(C)CC=C1
InChIInChI=1S/C16H22O4/c1-4-9-19-15(17)13-8-6-7-12(3)11-14(13)16(18)20-10-5-2/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyFKSAIYDDIBBXEQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.10
Rot. Bonds6

About dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate

dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate (PubChem CID 66809425) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate
PubChem CID66809425
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC)C=C(C)CC=C1
InChIInChI=1S/C16H22O4/c1-4-9-19-15(17)13-8-6-7-12(3)11-14(13)16(18)20-10-5-2/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyFKSAIYDDIBBXEQ-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
CID 66809374
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 2-methylbenzoate
CID 23432654
cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
CID 174383205
propyl 3-oxocyclopentene-1-carboxylate
CID 102436268
propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate
CID 172774130
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
propyl 2H-oxete-3-carboxylate
CID 54467668
propyl 3,6-dimethylpyridazine-4-carboxylate
CID 104671102
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133

Frequently Asked Questions

What is the IUPAC name of dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate?
The IUPAC name of dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate (CID 66809425) is dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate.
What is the SMILES notation for dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate?
The canonical SMILES for dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate is CCCOC(=O)C1=C(C(=O)OCCC)C=C(C)CC=C1.
What is the InChIKey of dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate?
The InChIKey is FKSAIYDDIBBXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-9-19-15(17)13-8-6-7-12(3)11-14(13)16(18)20-10-5-2/h6,8,11H,4-5,7,9-10H2,1-3H3.
What are the key properties of dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate?
dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 4-methylcyclohepta-1,3,6-triene-1,2-dicarboxylate is sourced from PubChem (CID 66809425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).