6,6-dimethyl-1-phenylhept-1-ene-3,5-dione

C15H18O2 — CID 54280187

IUPAC6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H18O2/c1-15(2,3)14(17)11-13(16)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyRQGQIFWTENGRFV-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.27
Rot. Bonds4

About 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione

6,6-dimethyl-1-phenylhept-1-ene-3,5-dione (PubChem CID 54280187) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione.

Molecular Properties

Compound Name6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
PubChem CID54280187
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H18O2/c1-15(2,3)14(17)11-13(16)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyRQGQIFWTENGRFV-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
2-methylidene-4-oxo-6-phenylhex-5-enamide
CID 141273751
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one
CID 54602474
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione?
The IUPAC name of 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione (CID 54280187) is 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione.
What is the SMILES notation for 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione?
The canonical SMILES for 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione is CC(C)(C)C(=O)CC(=O)C=Cc1ccccc1.
What is the InChIKey of 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione?
The InChIKey is RQGQIFWTENGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-15(2,3)14(17)11-13(16)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3.
What are the key properties of 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione?
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione has a molecular weight of 230.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-phenylhept-1-ene-3,5-dione is sourced from PubChem (CID 54280187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).