(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone

C16H22O2 — CID 82263872

IUPAC(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone
SMILESCCOc1ccc(C(=O)C2CC2)cc1C(C)(C)C
InChIInChI=1S/C16H22O2/c1-5-18-14-9-8-12(15(17)11-6-7-11)10-13(14)16(2,3)4/h8-11H,5-7H2,1-4H3
InChIKeyHALHJUKDABEPFJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.98
Rot. Bonds4

About (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone

(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone (PubChem CID 82263872) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone.

Molecular Properties

Compound Name(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone
PubChem CID82263872
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone
SMILESCCOc1ccc(C(=O)C2CC2)cc1C(C)(C)C
InChIInChI=1S/C16H22O2/c1-5-18-14-9-8-12(15(17)11-6-7-11)10-13(14)16(2,3)4/h8-11H,5-7H2,1-4H3
InChIKeyHALHJUKDABEPFJ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-(3,5-ditert-butyl-4-ethoxyphenyl)methanone
CID 82265790
(3-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone
CID 116557438
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
(4-ethoxy-3-methylphenyl)-piperidin-4-ylmethanone
CID 82295897
cyclohexyl-(3,4-ditert-butylphenyl)methanone
CID 86188783
(5-bromo-2-ethoxyphenyl)-cyclopropylmethanone
CID 43311304
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
cyclohexyl-(3,4-dipropoxyphenyl)methanone
CID 82550226
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82049736

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone?
The IUPAC name of (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone (CID 82263872) is (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone.
What is the SMILES notation for (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone?
The canonical SMILES for (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone is CCOc1ccc(C(=O)C2CC2)cc1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone?
The InChIKey is HALHJUKDABEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-18-14-9-8-12(15(17)11-6-7-11)10-13(14)16(2,3)4/h8-11H,5-7H2,1-4H3.
What are the key properties of (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone?
(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone has a molecular weight of 246.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone is sourced from PubChem (CID 82263872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).