ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate

C16H28O4 — CID 175080603

IUPACethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate
SMILESCCOC(=O)C(C)=C1CC(C)(OC(C)OCC)C1(C)C
InChIInChI=1S/C16H28O4/c1-8-18-12(4)20-16(7)10-13(15(16,5)6)11(3)14(17)19-9-2/h12H,8-10H2,1-7H3
InChIKeyAQKNKXDANBIMGT-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.45
Rot. Bonds6

About ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate

ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate (PubChem CID 175080603) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate
PubChem CID175080603
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate
SMILESCCOC(=O)C(C)=C1CC(C)(OC(C)OCC)C1(C)C
InChIInChI=1S/C16H28O4/c1-8-18-12(4)20-16(7)10-13(15(16,5)6)11(3)14(17)19-9-2/h12H,8-10H2,1-7H3
InChIKeyAQKNKXDANBIMGT-UHFFFAOYSA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 104503804
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CID 147643757
ethyl 2-(4-methylcyclohexylidene)propanoate
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carbonic acid;1,1-diethoxyethane
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CID 23499661
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CID 121308140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate?
The IUPAC name of ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate (CID 175080603) is ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate.
What is the SMILES notation for ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate?
The canonical SMILES for ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate is CCOC(=O)C(C)=C1CC(C)(OC(C)OCC)C1(C)C.
What is the InChIKey of ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate?
The InChIKey is AQKNKXDANBIMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-8-18-12(4)20-16(7)10-13(15(16,5)6)11(3)14(17)19-9-2/h12H,8-10H2,1-7H3.
What are the key properties of ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate?
ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate has a molecular weight of 284.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate is sourced from PubChem (CID 175080603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).