dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C17H26O4 — CID 141232438

IUPACdipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCOC(=O)C1C(C(=O)OCCC)C2(C)C=CC1(C)C2
InChIInChI=1S/C17H26O4/c1-5-9-20-14(18)12-13(15(19)21-10-6-2)17(4)8-7-16(12,3)11-17/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeySJUVMRRKCAMLFX-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.11
Rot. Bonds6

About dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141232438) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141232438
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namedipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCOC(=O)C1C(C(=O)OCCC)C2(C)C=CC1(C)C2
InChIInChI=1S/C17H26O4/c1-5-9-20-14(18)12-13(15(19)21-10-6-2)17(4)8-7-16(12,3)11-17/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeySJUVMRRKCAMLFX-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
propyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922170
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid
CID 141174527
propyl 2,2-dimethylcyclopentane-1-carboxylate
CID 104918779
trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate
CID 66922160
ethyl 2,2-dimethyl-3-propoxycyclopropane-1-carboxylate
CID 139939007
sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate
CID 87423757
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866

Frequently Asked Questions

What is the IUPAC name of dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141232438) is dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCOC(=O)C1C(C(=O)OCCC)C2(C)C=CC1(C)C2.
What is the InChIKey of dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is SJUVMRRKCAMLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-9-20-14(18)12-13(15(19)21-10-6-2)17(4)8-7-16(12,3)11-17/h7-8,12-13H,5-6,9-11H2,1-4H3.
What are the key properties of dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141232438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).