3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione

C16H16O3 — CID 132551776

IUPAC3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(Oc2ccccc2)C=C(C(C)C)C(=O)C1=O
InChIInChI=1S/C16H16O3/c1-10(2)13-9-14(11(3)15(17)16(13)18)19-12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyVPWZFEPKHWWKQP-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.07
Rot. Bonds3

About 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione

3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 132551776) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID132551776
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(Oc2ccccc2)C=C(C(C)C)C(=O)C1=O
InChIInChI=1S/C16H16O3/c1-10(2)13-9-14(11(3)15(17)16(13)18)19-12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyVPWZFEPKHWWKQP-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5,6-dimethyl-3-phenoxycyclohexa-2,5-diene-1,4-dione
CID 138515756
1-phenoxy-2-[1-(2-phenoxyphenyl)ethyl]benzene
CID 139761762
oxophosphanium;phenoxybenzene
CID 161329594
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
2-methylpropylalumane;phenoxybenzene
CID 175332476
ethane;1-methyl-2-phenoxybenzene
CID 90950955
1-(2-phenoxyphenoxy)ethylcarbamic acid
CID 19775876
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
4-methyl-1-phenoxy-2-propan-2-ylbenzene
CID 54452186

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione (CID 132551776) is 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione is CC1=C(Oc2ccccc2)C=C(C(C)C)C(=O)C1=O.
What is the InChIKey of 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is VPWZFEPKHWWKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-10(2)13-9-14(11(3)15(17)16(13)18)19-12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 256.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 132551776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).