8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate

C22H26O2 — CID 90768901

IUPAC8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H26O2/c1-15(7-5-10-16-8-3-2-4-9-16)22(23)24-21-14-17-13-20(21)19-12-6-11-18(17)19/h2-5,8-10,17-21H,1,6-7,11-14H2
InChIKeyFQQYJGSMNIVPTQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.01
Rot. Bonds5

About 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate

8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate (PubChem CID 90768901) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate.

Molecular Properties

Compound Name8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate
PubChem CID90768901
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H26O2/c1-15(7-5-10-16-8-3-2-4-9-16)22(23)24-21-14-17-13-20(21)19-12-6-11-18(17)19/h2-5,8-10,17-21H,1,6-7,11-14H2
InChIKeyFQQYJGSMNIVPTQ-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate?
The IUPAC name of 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate (CID 90768901) is 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate.
What is the SMILES notation for 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate?
The canonical SMILES for 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate is C=C(CC=Cc1ccccc1)C(=O)OC1CC2CC1C1CCCC21.
What is the InChIKey of 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate?
The InChIKey is FQQYJGSMNIVPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-15(7-5-10-16-8-3-2-4-9-16)22(23)24-21-14-17-13-20(21)19-12-6-11-18(17)19/h2-5,8-10,17-21H,1,6-7,11-14H2.
What are the key properties of 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate?
8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate has a molecular weight of 322.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tricyclo[5.2.1.02,6]decanyl 2-methylidene-5-phenylpent-4-enoate is sourced from PubChem (CID 90768901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).