4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one

C22H32O5 — CID 11824965

IUPAC4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(CC(=O)C23CC4CC(CC(C4)C2)C3)(OCC)C1=O
InChIInChI=1S/C22H32O5/c1-4-25-18-19(24)22(27-6-3,20(18)26-5-2)13-17(23)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16H,4-13H2,1-3H3
InChIKeyMQFWJFLNRPVEKQ-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.80
Rot. Bonds9

About 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one

4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one (PubChem CID 11824965) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one
PubChem CID11824965
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(CC(=O)C23CC4CC(CC(C4)C2)C3)(OCC)C1=O
InChIInChI=1S/C22H32O5/c1-4-25-18-19(24)22(27-6-3,20(18)26-5-2)13-17(23)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16H,4-13H2,1-3H3
InChIKeyMQFWJFLNRPVEKQ-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate
CID 11089351
1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
CID 69109478
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
1-(1-adamantyl)pentan-1-one
CID 526927
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
2-[4-[2-(1-adamantyl)-2-oxoethoxy]phenyl]-N,N-dimethylacetamide
CID 59322105
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
N-[2-(2-ethoxyanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 51185847
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
CID 4539241
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one?
The IUPAC name of 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one (CID 11824965) is 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one is CCOC1=C(OCC)C(CC(=O)C23CC4CC(CC(C4)C2)C3)(OCC)C1=O.
What is the InChIKey of 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one?
The InChIKey is MQFWJFLNRPVEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-4-25-18-19(24)22(27-6-3,20(18)26-5-2)13-17(23)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16H,4-13H2,1-3H3.
What are the key properties of 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one?
4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one has a molecular weight of 376.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)-2-oxoethyl]-2,3,4-triethoxycyclobut-2-en-1-one is sourced from PubChem (CID 11824965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).