3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one

C35H46O4 — CID 159085177

IUPAC3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one
SMILESCC(C)(C)CC(=O)C1(C(=O)Cc2ccccc2)CC1.Cc1ccc(CC(=O)C2(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H24O2.C17H22O2/c1-13-5-7-14(8-6-13)11-15(19)18(9-10-18)16(20)12-17(2,3)4;1-16(2,3)12-15(19)17(9-10-17)14(18)11-13-7-5-4-6-8-13/h5-8H,9-12H2,1-4H3;4-8H,9-12H2,1-3H3
InChIKeyKBIZRVJYJNTCQX-UHFFFAOYSA-N
MW530.75 g/mol
LogP7.48
Rot. Bonds10

About 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one

3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one (PubChem CID 159085177) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one
PubChem CID159085177
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Name3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one
SMILESCC(C)(C)CC(=O)C1(C(=O)Cc2ccccc2)CC1.Cc1ccc(CC(=O)C2(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H24O2.C17H22O2/c1-13-5-7-14(8-6-13)11-15(19)18(9-10-18)16(20)12-17(2,3)4;1-16(2,3)12-15(19)17(9-10-17)14(18)11-13-7-5-4-6-8-13/h5-8H,9-12H2,1-4H3;4-8H,9-12H2,1-3H3
InChIKeyKBIZRVJYJNTCQX-UHFFFAOYSA-N
XLogP7.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one
CID 160648622
methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
CID 147637134
1-(1-aminocyclobutyl)-2-(4-methylphenyl)ethanone
CID 116598490
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
1-[1-(dimethylamino)cycloheptyl]-2-(4-methylphenyl)ethanone
CID 79075079
2-phenyl-1-[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]ethanone
CID 7054018
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
N-[1-cyano-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 62707555
2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
CID 88841488
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-methyl-4-(3-phenylprop-1-en-2-yl)benzene
CID 134964621

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one (CID 159085177) is 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one is CC(C)(C)CC(=O)C1(C(=O)Cc2ccccc2)CC1.Cc1ccc(CC(=O)C2(C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one?
The InChIKey is KBIZRVJYJNTCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2.C17H22O2/c1-13-5-7-14(8-6-13)11-15(19)18(9-10-18)16(20)12-17(2,3)4;1-16(2,3)12-15(19)17(9-10-17)14(18)11-13-7-5-4-6-8-13/h5-8H,9-12H2,1-4H3;4-8H,9-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one?
3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one has a molecular weight of 530.75 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one is sourced from PubChem (CID 159085177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).