(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione

C20H28O2 — CID 10424897

IUPAC(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione
SMILESCc1ccc(/C(=C\C(=O)C(C)(C)C)CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H28O2/c1-14-8-10-15(11-9-14)16(12-17(21)19(2,3)4)13-18(22)20(5,6)7/h8-12H,13H2,1-7H3/b16-12-
InChIKeyCRHDCZNYXAUFDB-VBKFSLOCSA-N
MW300.44 g/mol
LogP5.00
Rot. Bonds4

About (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione

(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione (PubChem CID 10424897) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione.

Molecular Properties

Compound Name(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione
PubChem CID10424897
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione
SMILESCc1ccc(/C(=C\C(=O)C(C)(C)C)CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H28O2/c1-14-8-10-15(11-9-14)16(12-17(21)19(2,3)4)13-18(22)20(5,6)7/h8-12H,13H2,1-7H3/b16-12-
InChIKeyCRHDCZNYXAUFDB-VBKFSLOCSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
CID 140597254
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
methyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 130130051
(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one
CID 139648721
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
acetaldehyde;4-methylbenzoic acid
CID 88694515
[(E)-2-methyl-3-(4-methylphenyl)but-2-enyl] 2,2-dimethylpropanoate
CID 153370087
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione?
The IUPAC name of (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione (CID 10424897) is (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione.
What is the SMILES notation for (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione?
The canonical SMILES for (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione is Cc1ccc(/C(=C\C(=O)C(C)(C)C)CC(=O)C(C)(C)C)cc1.
What is the InChIKey of (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione?
The InChIKey is CRHDCZNYXAUFDB-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H28O2/c1-14-8-10-15(11-9-14)16(12-17(21)19(2,3)4)13-18(22)20(5,6)7/h8-12H,13H2,1-7H3/b16-12-.
What are the key properties of (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione?
(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione has a molecular weight of 300.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione is sourced from PubChem (CID 10424897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).