[2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate

C16H28O3 — CID 170316060

IUPAC[2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)OC(C)C1=CCC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-7-14(17)18-11-16(5,6)19-12(2)13-8-9-15(3,4)10-13/h8,12H,7,9-11H2,1-6H3
InChIKeyCJCVMEQRAQTCNP-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.87
Rot. Bonds6

About [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate

[2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate (PubChem CID 170316060) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate.

Molecular Properties

Compound Name[2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate
PubChem CID170316060
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)OC(C)C1=CCC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-7-14(17)18-11-16(5,6)19-12(2)13-8-9-15(3,4)10-13/h8,12H,7,9-11H2,1-6H3
InChIKeyCJCVMEQRAQTCNP-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate?
The IUPAC name of [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate (CID 170316060) is [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate.
What is the SMILES notation for [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate?
The canonical SMILES for [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate is CCC(=O)OCC(C)(C)OC(C)C1=CCC(C)(C)C1.
What is the InChIKey of [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate?
The InChIKey is CJCVMEQRAQTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-14(17)18-11-16(5,6)19-12(2)13-8-9-15(3,4)10-13/h8,12H,7,9-11H2,1-6H3.
What are the key properties of [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate?
[2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate has a molecular weight of 268.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4,4-dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate is sourced from PubChem (CID 170316060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).