[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate

C25H36O4 — CID 21344460

IUPAC[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CCC1C2)C(C)(C)C(C)(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C25H36O4/c1-23(2,24(3,4)28-21(26)19-13-15-7-9-17(19)11-15)25(5,6)29-22(27)20-14-16-8-10-18(20)12-16/h7,9,14-19H,8,10-13H2,1-6H3
InChIKeySZBNJYIKTOWGOE-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.22
Rot. Bonds6

About [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate

[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 21344460) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID21344460
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CCC1C2)C(C)(C)C(C)(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C25H36O4/c1-23(2,24(3,4)28-21(26)19-13-15-7-9-17(19)11-15)25(5,6)29-22(27)20-14-16-8-10-18(20)12-16/h7,9,14-19H,8,10-13H2,1-6H3
InChIKeySZBNJYIKTOWGOE-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(1R,1'S,3aR,4S,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
CID 10624497
methyl 3-[(1R,1'S,3aR,4S,5R)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2S)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
CID 101073851
methyl 3-[(1R,1'S,3aS,4R,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
CID 162887931
(1-Ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 87970326
Diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
CID 15289128
[2-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20649919
(1-Cyclopentylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136897
[4-(2-Ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21344459
(1-Methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22967731
Bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 54559195
2,2-Bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 57186513
trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
CID 59920160

Frequently Asked Questions

What is the IUPAC name of [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 21344460) is [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate is CC(C)(OC(=O)C1=CC2CCC1C2)C(C)(C)C(C)(C)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is SZBNJYIKTOWGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-23(2,24(3,4)28-21(26)19-13-15-7-9-17(19)11-15)25(5,6)29-22(27)20-14-16-8-10-18(20)12-16/h7,9,14-19H,8,10-13H2,1-6H3.
What are the key properties of [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 21344460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).