2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one

C17H18O2 — CID 102137689

IUPAC2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one
SMILESC=CCOC1(c2ccccc2)C=C(C)C(=O)C(C)=C1
InChIInChI=1S/C17H18O2/c1-4-10-19-17(15-8-6-5-7-9-15)11-13(2)16(18)14(3)12-17/h4-9,11-12H,1,10H2,2-3H3
InChIKeyNIAPPGMYCCBQMV-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.56
Rot. Bonds4

About 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one

2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one (PubChem CID 102137689) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one
PubChem CID102137689
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one
SMILESC=CCOC1(c2ccccc2)C=C(C)C(=O)C(C)=C1
InChIInChI=1S/C17H18O2/c1-4-10-19-17(15-8-6-5-7-9-15)11-13(2)16(18)14(3)12-17/h4-9,11-12H,1,10H2,2-3H3
InChIKeyNIAPPGMYCCBQMV-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;methyl prop-2-enyl sulfate;toluene
CID 88614516
3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
CID 102228138
ethyl (2S,4S)-5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11530420
prop-2-enyl 3-oxo-1-phenyl-2-benzofuran-1-carboxylate
CID 102266534
2-phenyl-2-prop-2-enylindene-1,3-dione
CID 5121496
5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one
CID 11075631
(6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one
CID 139254499
(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal
CID 132573827
5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylic acid
CID 69419771
3-(benzenesulfonyl)-5-phenyl-5-prop-2-enylfuran-2-one
CID 11290755
benzylbenzene;prop-2-enyl formate
CID 174413200
cerium;prop-2-enyl benzenesulfonate
CID 174496226

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one (CID 102137689) is 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one is C=CCOC1(c2ccccc2)C=C(C)C(=O)C(C)=C1.
What is the InChIKey of 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
The InChIKey is NIAPPGMYCCBQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-4-10-19-17(15-8-6-5-7-9-15)11-13(2)16(18)14(3)12-17/h4-9,11-12H,1,10H2,2-3H3.
What are the key properties of 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one?
2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102137689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).