3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione

C18H14O2 — CID 71387660

IUPAC3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione
SMILESC#CC(C)=CC=CC(=O)C#CC(=O)C=CC=C(C)C#C
InChIInChI=1S/C18H14O2/c1-5-15(3)9-7-11-17(19)13-14-18(20)12-8-10-16(4)6-2/h1-2,7-12H,3-4H3
InChIKeyDXFUKRJFSCPCHG-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.40
Rot. Bonds4

About 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione

3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione (PubChem CID 71387660) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione.

Molecular Properties

Compound Name3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione
PubChem CID71387660
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione
SMILESC#CC(C)=CC=CC(=O)C#CC(=O)C=CC=C(C)C#C
InChIInChI=1S/C18H14O2/c1-5-15(3)9-7-11-17(19)13-14-18(20)12-8-10-16(4)6-2/h1-2,7-12H,3-4H3
InChIKeyDXFUKRJFSCPCHG-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione?
The IUPAC name of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione (CID 71387660) is 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione.
What is the SMILES notation for 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione?
The canonical SMILES for 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione is C#CC(C)=CC=CC(=O)C#CC(=O)C=CC=C(C)C#C.
What is the InChIKey of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione?
The InChIKey is DXFUKRJFSCPCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c1-5-15(3)9-7-11-17(19)13-14-18(20)12-8-10-16(4)6-2/h1-2,7-12H,3-4H3.
What are the key properties of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione?
3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione has a molecular weight of 262.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione is sourced from PubChem (CID 71387660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).