7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate

C17H26O4 — CID 154310575

IUPAC7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=CCC2CC(C(=O)OC(C)(C)C)CC1C2
InChIInChI=1S/C17H26O4/c1-5-20-16(19)14-7-6-11-8-12(14)10-13(9-11)15(18)21-17(2,3)4/h7,11-13H,5-6,8-10H2,1-4H3
InChIKeyHQVZBOCTJGFTDD-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.25
Rot. Bonds3

About 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate (PubChem CID 154310575) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
PubChem CID154310575
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=CCC2CC(C(=O)OC(C)(C)C)CC1C2
InChIInChI=1S/C17H26O4/c1-5-20-16(19)14-7-6-11-8-12(14)10-13(9-11)15(18)21-17(2,3)4/h7,11-13H,5-6,8-10H2,1-4H3
InChIKeyHQVZBOCTJGFTDD-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
Neotussilagolactone
CID 131751132
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
Juvabione
CID 442381
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(5-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 10736370
(1S,4aS)-6-Formyl-1,4a-dimethyl-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-1,2,3,4,4a,7,8,8a-octahydro-naphthalene-1-carboxylic acid methyl ester
CID 44322197
Tessaric acid methyl ester
CID 44397517
[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate
CID 46216680

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate (CID 154310575) is 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate is CCOC(=O)C1=CCC2CC(C(=O)OC(C)(C)C)CC1C2.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
The InChIKey is HQVZBOCTJGFTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-20-16(19)14-7-6-11-8-12(14)10-13(9-11)15(18)21-17(2,3)4/h7,11-13H,5-6,8-10H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate is sourced from PubChem (CID 154310575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).