bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate

C25H42O4 — CID 162083823

IUPACbicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate
SMILESC.C1=CC2CCC1C2.C=CC(=O)OC.COC(=O)C(C)CC1C2CCC(C2)C1C
InChIInChI=1S/C13H22O2.C7H10.C4H6O2.CH4/c1-8(13(14)15-3)6-12-9(2)10-4-5-11(12)7-10;1-2-7-4-3-6(1)5-7;1-3-4(5)6-2;/h8-12H,4-7H2,1-3H3;1-2,6-7H,3-5H2;3H,1H2,2H3;1H4
InChIKeyZCRPWIGHQPBBME-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.82
Rot. Bonds4

About bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate

bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate (PubChem CID 162083823) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate
PubChem CID162083823
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Namebicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate
SMILESC.C1=CC2CCC1C2.C=CC(=O)OC.COC(=O)C(C)CC1C2CCC(C2)C1C
InChIInChI=1S/C13H22O2.C7H10.C4H6O2.CH4/c1-8(13(14)15-3)6-12-9(2)10-4-5-11(12)7-10;1-2-7-4-3-6(1)5-7;1-3-4(5)6-2;/h8-12H,4-7H2,1-3H3;1-2,6-7H,3-5H2;3H,1H2,2H3;1H4
InChIKeyZCRPWIGHQPBBME-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate (CID 162083823) is bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate is C.C1=CC2CCC1C2.C=CC(=O)OC.COC(=O)C(C)CC1C2CCC(C2)C1C.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate?
The InChIKey is ZCRPWIGHQPBBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C7H10.C4H6O2.CH4/c1-8(13(14)15-3)6-12-9(2)10-4-5-11(12)7-10;1-2-7-4-3-6(1)5-7;1-3-4(5)6-2;/h8-12H,4-7H2,1-3H3;1-2,6-7H,3-5H2;3H,1H2,2H3;1H4.
What are the key properties of bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate?
bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate has a molecular weight of 406.61 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate is sourced from PubChem (CID 162083823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).