4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H22O2 — CID 22895828

IUPAC4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)CCCC1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H22O2/c1-9(2)4-3-5-12-15(17)13-10-6-7-11(8-10)14(13)16(12)18/h6-7,9-14H,3-5,8H2,1-2H3
InChIKeyZQPLIWFZLHXNRZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.02
Rot. Bonds4

About 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 22895828) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID22895828
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)CCCC1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H22O2/c1-9(2)4-3-5-12-15(17)13-10-6-7-11(8-10)14(13)16(12)18/h6-7,9-14H,3-5,8H2,1-2H3
InChIKeyZQPLIWFZLHXNRZ-UHFFFAOYSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 22895828) is 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)CCCC1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZQPLIWFZLHXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-9(2)4-3-5-12-15(17)13-10-6-7-11(8-10)14(13)16(12)18/h6-7,9-14H,3-5,8H2,1-2H3.
What are the key properties of 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 246.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentyl)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 22895828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).