(14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate

C22H22O3 — CID 163406435

About (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate

(14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate (PubChem CID 163406435) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate.

Molecular Properties

• Compound Name: (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
• PubChem CID: 163406435
• Molecular Formula: C22H22O3
• Molecular Weight: 334.42 g/mol
• Exact Mass: 334.16
• IUPAC Name: (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
• SMILES: C=CC(=O)Oc1c2c(c(OC)c3cc(C)ccc13)C1C=C(CC)C2C1
• InChI: InChI=1S/C22H22O3/c1-5-13-10-14-11-16(13)20-19(14)21(24-4)17-9-12(3)7-8-15(17)22(20)25-18(23)6-2/h6-10,14,16H,2,5,11H2,1,3-4H3
• InChIKey: OVGGKGAPIYTUDQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.42
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?

The IUPAC name of (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate (CID 163406435) is (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate.

What is the SMILES notation for (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?

The canonical SMILES for (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate is C=CC(=O)Oc1c2c(c(OC)c3cc(C)ccc13)C1C=C(CC)C2C1.

What is the InChIKey of (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?

The InChIKey is OVGGKGAPIYTUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-5-13-10-14-11-16(13)20-19(14)21(24-4)17-9-12(3)7-8-15(17)22(20)25-18(23)6-2/h6-10,14,16H,2,5,11H2,1,3-4H3.

What are the key properties of (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?

(14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate is sourced from PubChem (CID 163406435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).