14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione

C18H16O2 — CID 174070057

IUPAC14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione
SMILESCc1cc2c3c(c1)CC=C1CC(=O)C(=O)CC(=CC2)C13
InChIInChI=1S/C18H16O2/c1-10-6-11-2-4-13-8-15(19)16(20)9-14-5-3-12(7-10)17(11)18(13)14/h4-7,18H,2-3,8-9H2,1H3
InChIKeyZIJDMUVWFBUWDX-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.98
Rot. Bonds

About 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione

14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione (PubChem CID 174070057) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione.

Molecular Properties

Compound Name14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione
PubChem CID174070057
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione
SMILESCc1cc2c3c(c1)CC=C1CC(=O)C(=O)CC(=CC2)C13
InChIInChI=1S/C18H16O2/c1-10-6-11-2-4-13-8-15(19)16(20)9-14-5-3-12(7-10)17(11)18(13)14/h4-7,18H,2-3,8-9H2,1H3
InChIKeyZIJDMUVWFBUWDX-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione?
The IUPAC name of 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione (CID 174070057) is 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione.
What is the SMILES notation for 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione?
The canonical SMILES for 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione is Cc1cc2c3c(c1)CC=C1CC(=O)C(=O)CC(=CC2)C13.
What is the InChIKey of 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione?
The InChIKey is ZIJDMUVWFBUWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-10-6-11-2-4-13-8-15(19)16(20)9-14-5-3-12(7-10)17(11)18(13)14/h4-7,18H,2-3,8-9H2,1H3.
What are the key properties of 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione?
14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione has a molecular weight of 264.32 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyltetracyclo[7.6.2.04,17.012,16]heptadeca-1(15),3,9,12(16),13-pentaene-6,7-dione is sourced from PubChem (CID 174070057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).