dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate

C15H22O4 — CID 163196990

IUPACdipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate
SMILESCC(C)OC(=O)C1CC2C=CC1(C(=O)OC(C)C)C2
InChIInChI=1S/C15H22O4/c1-9(2)18-13(16)12-7-11-5-6-15(12,8-11)14(17)19-10(3)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyNUQLTHVJTXXQFM-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.47
Rot. Bonds4

About dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate

dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate (PubChem CID 163196990) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate
PubChem CID163196990
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate
SMILESCC(C)OC(=O)C1CC2C=CC1(C(=O)OC(C)C)C2
InChIInChI=1S/C15H22O4/c1-9(2)18-13(16)12-7-11-5-6-15(12,8-11)14(17)19-10(3)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyNUQLTHVJTXXQFM-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.47
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

Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
5-Norbornene-2-yl
CID 11020143
13H18O4 Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2-butyl ester
CID 22172297
dimethyl (1S,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 71774612
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate (CID 163196990) is dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate is CC(C)OC(=O)C1CC2C=CC1(C(=O)OC(C)C)C2.
What is the InChIKey of dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate?
The InChIKey is NUQLTHVJTXXQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)18-13(16)12-7-11-5-6-15(12,8-11)14(17)19-10(3)4/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate?
dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylate is sourced from PubChem (CID 163196990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).