2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione

C14H18O2 — CID 90666996

IUPAC2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC/C=C/C=C/C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H18O2/c1-4-5-6-7-8-11-12(15)9-14(2,3)10-13(11)16/h4-8H,9-10H2,1-3H3/b5-4+,7-6+
InChIKeyNDVPRXLWODBNLF-YTXTXJHMSA-N
MW218.30 g/mol
LogP3.00
Rot. Bonds2

About 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 90666996) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID90666996
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC/C=C/C=C/C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H18O2/c1-4-5-6-7-8-11-12(15)9-14(2,3)10-13(11)16/h4-8H,9-10H2,1-3H3/b5-4+,7-6+
InChIKeyNDVPRXLWODBNLF-YTXTXJHMSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.00
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_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 90666996) is 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione is C/C=C/C=C/C=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NDVPRXLWODBNLF-YTXTXJHMSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-6-7-8-11-12(15)9-14(2,3)10-13(11)16/h4-8H,9-10H2,1-3H3/b5-4+,7-6+.
What are the key properties of 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 218.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-hexa-2,4-dienylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 90666996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).