cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde

C16H20O3 — CID 10934221

IUPACcis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
SMILESCOc1ccc(C2C(=O)[C@@H](C(C)(C)C)[C@@H]2C=O)cc1
InChIInChI=1S/C16H20O3/c1-16(2,3)14-12(9-17)13(15(14)18)10-5-7-11(19-4)8-6-10/h5-9,12-14H,1-4H3/t12-,13?,14+/m1/s1
InChIKeyDMPISJYYMMOOTL-YIOYIWSBSA-N
MW260.33 g/mol
LogP2.84
Rot. Bonds3

About cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde

cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde (PubChem CID 10934221) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
PubChem CID10934221
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namecis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
SMILESCOc1ccc(C2C(=O)[C@@H](C(C)(C)C)[C@@H]2C=O)cc1
InChIInChI=1S/C16H20O3/c1-16(2,3)14-12(9-17)13(15(14)18)10-5-7-11(19-4)8-6-10/h5-9,12-14H,1-4H3/t12-,13?,14+/m1/s1
InChIKeyDMPISJYYMMOOTL-YIOYIWSBSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one
CID 7064593
(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 51428425
(1R,2R)-2-(4-methoxyphenyl)cyclohex-3-ene-1,3-dicarbaldehyde
CID 102406668
(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102575898
7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene
CID 148801538
1-tert-butyl-3-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102287455
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
CID 40806325
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777
(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 101046905
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde?
The IUPAC name of cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde (CID 10934221) is cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde is COc1ccc(C2C(=O)[C@@H](C(C)(C)C)[C@@H]2C=O)cc1.
What is the InChIKey of cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde?
The InChIKey is DMPISJYYMMOOTL-YIOYIWSBSA-N. The full InChI is InChI=1S/C16H20O3/c1-16(2,3)14-12(9-17)13(15(14)18)10-5-7-11(19-4)8-6-10/h5-9,12-14H,1-4H3/t12-,13?,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde?
cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde has a molecular weight of 260.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde is sourced from PubChem (CID 10934221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).