4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one

C13H14O3 — CID 59887285

IUPAC4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(C23OC2C(=O)OC3(C)C)cc1
InChIInChI=1S/C13H14O3/c1-8-4-6-9(7-5-8)13-10(15-13)11(14)16-12(13,2)3/h4-7,10H,1-3H3
InChIKeyRVNDUQKMWMNXQD-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.92
Rot. Bonds1

About 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one

4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 59887285) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID59887285
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(C23OC2C(=O)OC3(C)C)cc1
InChIInChI=1S/C13H14O3/c1-8-4-6-9(7-5-8)13-10(15-13)11(14)16-12(13,2)3/h4-7,10H,1-3H3
InChIKeyRVNDUQKMWMNXQD-UHFFFAOYSA-N
XLogP1.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5-methyl-5-[4-(4-methylphenyl)phenyl]oxolane-2,4-dione
CID 91178534
3,4-dimethyl-3,4-bis(4-methylphenyl)oxolane-2,5-dione
CID 134922179
(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium
CID 87562106
2,2-bis(4-methylphenyl)oxirane
CID 12692604
3,3-bis(4-methylphenyl)oxolan-2-one
CID 66730167
3,3-bis(4-methylphenyl)-3a,6a-dihydrodithiolo[3,4-c]furan-4,6-dione
CID 11013727
(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
CID 12038227
2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane
CID 134879712
1-methyl-4-(1-methylcycloprop-2-en-1-yl)benzene
CID 121221553
5,5-dimethyl-2-(4-methylphenyl)-1,3-oxazolidine
CID 82281406
4-methyl-4-(4-methylphenyl)imidazolidin-2-one
CID 105444277
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
CID 175365018

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 59887285) is 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one is Cc1ccc(C23OC2C(=O)OC3(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is RVNDUQKMWMNXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-4-6-9(7-5-8)13-10(15-13)11(14)16-12(13,2)3/h4-7,10H,1-3H3.
What are the key properties of 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one?
4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 218.25 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 59887285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).