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

C19H30O3 — CID 57072361

IUPAC5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCC(C)C1C=CC(COC2CCCCO2)CC=CC(=O)CC1
InChIInChI=1S/C19H30O3/c1-15(2)17-10-9-16(6-5-7-18(20)12-11-17)14-22-19-8-3-4-13-21-19/h5,7,9-10,15-17,19H,3-4,6,8,11-14H2,1-2H3
InChIKeyZGZVKJVDTBXKAW-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.28
Rot. Bonds4

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

5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (PubChem CID 57072361) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.

Molecular Properties

Compound Name5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
PubChem CID57072361
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCC(C)C1C=CC(COC2CCCCO2)CC=CC(=O)CC1
InChIInChI=1S/C19H30O3/c1-15(2)17-10-9-16(6-5-7-18(20)12-11-17)14-22-19-8-3-4-13-21-19/h5,7,9-10,15-17,19H,3-4,6,8,11-14H2,1-2H3
InChIKeyZGZVKJVDTBXKAW-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.28
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-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The IUPAC name of 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (CID 57072361) is 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.
What is the SMILES notation for 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The canonical SMILES for 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is CC(C)C1C=CC(COC2CCCCO2)CC=CC(=O)CC1.
What is the InChIKey of 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The InChIKey is ZGZVKJVDTBXKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-15(2)17-10-9-16(6-5-7-18(20)12-11-17)14-22-19-8-3-4-13-21-19/h5,7,9-10,15-17,19H,3-4,6,8,11-14H2,1-2H3.
What are the key properties of 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one has a molecular weight of 306.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is sourced from PubChem (CID 57072361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).