5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one

C18H30O3 — CID 57218912

IUPAC5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)OCC1C=CC(C(C)C)CCC(=O)C=CC1
InChIInChI=1S/C18H30O3/c1-5-20-15(4)21-13-16-7-6-8-18(19)12-11-17(10-9-16)14(2)3/h6,8-10,14-17H,5,7,11-13H2,1-4H3
InChIKeyPYZZMTWILYQETP-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.14
Rot. Bonds6

About 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one

5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (PubChem CID 57218912) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.

Molecular Properties

Compound Name5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
PubChem CID57218912
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)OCC1C=CC(C(C)C)CCC(=O)C=CC1
InChIInChI=1S/C18H30O3/c1-5-20-15(4)21-13-16-7-6-8-18(19)12-11-17(10-9-16)14(2)3/h6,8-10,14-17H,5,7,11-13H2,1-4H3
InChIKeyPYZZMTWILYQETP-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The IUPAC name of 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (CID 57218912) is 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.
What is the SMILES notation for 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The canonical SMILES for 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is CCOC(C)OCC1C=CC(C(C)C)CCC(=O)C=CC1.
What is the InChIKey of 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The InChIKey is PYZZMTWILYQETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-20-15(4)21-13-16-7-6-8-18(19)12-11-17(10-9-16)14(2)3/h6,8-10,14-17H,5,7,11-13H2,1-4H3.
What are the key properties of 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one has a molecular weight of 294.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is sourced from PubChem (CID 57218912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).