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

C19H32O3 — CID 70434256

IUPAC5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)COCC1C=CC(C(C)C)CCC(=O)C=CC1
InChIInChI=1S/C19H32O3/c1-5-22-16(4)13-21-14-17-7-6-8-19(20)12-11-18(10-9-17)15(2)3/h6,8-10,15-18H,5,7,11-14H2,1-4H3
InChIKeyKRWZXZWNBOXTNE-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.18
Rot. Bonds7

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

5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (PubChem CID 70434256) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.

Molecular Properties

Compound Name5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
PubChem CID70434256
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)COCC1C=CC(C(C)C)CCC(=O)C=CC1
InChIInChI=1S/C19H32O3/c1-5-22-16(4)13-21-14-17-7-6-8-19(20)12-11-18(10-9-17)15(2)3/h6,8-10,15-18H,5,7,11-14H2,1-4H3
InChIKeyKRWZXZWNBOXTNE-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.18
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 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The IUPAC name of 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (CID 70434256) is 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.
What is the SMILES notation for 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The canonical SMILES for 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is CCOC(C)COCC1C=CC(C(C)C)CCC(=O)C=CC1.
What is the InChIKey of 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The InChIKey is KRWZXZWNBOXTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-22-16(4)13-21-14-17-7-6-8-19(20)12-11-18(10-9-17)15(2)3/h6,8-10,15-18H,5,7,11-14H2,1-4H3.
What are the key properties of 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one has a molecular weight of 308.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is sourced from PubChem (CID 70434256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).