12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione

C17H22O2 — CID 117069658

IUPAC12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione
SMILESCC(C)=C1CCC2CCC3=CC(=O)CCC3(C1)C2=O
InChIInChI=1S/C17H22O2/c1-11(2)13-4-3-12-5-6-14-9-15(18)7-8-17(14,10-13)16(12)19/h9,12H,3-8,10H2,1-2H3
InChIKeyTVHOLNHWQUFHGA-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.76
Rot. Bonds

About 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione

12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione (PubChem CID 117069658) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione.

Molecular Properties

Compound Name12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione
PubChem CID117069658
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione
SMILESCC(C)=C1CCC2CCC3=CC(=O)CCC3(C1)C2=O
InChIInChI=1S/C17H22O2/c1-11(2)13-4-3-12-5-6-14-9-15(18)7-8-17(14,10-13)16(12)19/h9,12H,3-8,10H2,1-2H3
InChIKeyTVHOLNHWQUFHGA-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione?
The IUPAC name of 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione (CID 117069658) is 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione.
What is the SMILES notation for 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione?
The canonical SMILES for 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione is CC(C)=C1CCC2CCC3=CC(=O)CCC3(C1)C2=O.
What is the InChIKey of 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione?
The InChIKey is TVHOLNHWQUFHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-11(2)13-4-3-12-5-6-14-9-15(18)7-8-17(14,10-13)16(12)19/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione?
12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione has a molecular weight of 258.36 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propan-2-ylidenetricyclo[7.4.1.01,6]tetradec-5-ene-4,14-dione is sourced from PubChem (CID 117069658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).