2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one

C20H36O2 — CID 71399277

IUPAC2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one
SMILESCCCCCCCCCCCCC1=C(OCC)C(C)(C)C1=O
InChIInChI=1S/C20H36O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18(21)20(3,4)19(17)22-6-2/h5-16H2,1-4H3
InChIKeyLTPSAVXMSHISSU-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.20
Rot. Bonds13

About 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one

2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one (PubChem CID 71399277) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one
PubChem CID71399277
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one
SMILESCCCCCCCCCCCCC1=C(OCC)C(C)(C)C1=O
InChIInChI=1S/C20H36O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18(21)20(3,4)19(17)22-6-2/h5-16H2,1-4H3
InChIKeyLTPSAVXMSHISSU-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one?
The IUPAC name of 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one (CID 71399277) is 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one.
What is the SMILES notation for 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one?
The canonical SMILES for 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one is CCCCCCCCCCCCC1=C(OCC)C(C)(C)C1=O.
What is the InChIKey of 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one?
The InChIKey is LTPSAVXMSHISSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18(21)20(3,4)19(17)22-6-2/h5-16H2,1-4H3.
What are the key properties of 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one?
2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one has a molecular weight of 308.51 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-en-1-one is sourced from PubChem (CID 71399277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).