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

C19H32O3 — CID 57216738

IUPAC5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)(C)OCC1C=CC(C(C)C)CCC(=O)C=CC1
InChIInChI=1S/C19H32O3/c1-6-21-19(4,5)22-14-16-8-7-9-18(20)13-12-17(11-10-16)15(2)3/h7,9-11,15-17H,6,8,12-14H2,1-5H3
InChIKeyCYAYHVALZIXABO-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.53
Rot. Bonds6

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

5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (PubChem CID 57216738) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.

Molecular Properties

Compound Name5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
PubChem CID57216738
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)(C)OCC1C=CC(C(C)C)CCC(=O)C=CC1
InChIInChI=1S/C19H32O3/c1-6-21-19(4,5)22-14-16-8-7-9-18(20)13-12-17(11-10-16)15(2)3/h7,9-11,15-17H,6,8,12-14H2,1-5H3
InChIKeyCYAYHVALZIXABO-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.53
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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Related Compounds

(2Z,6Z)-5-[(2-methylpropan-2-yl)oxymethyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164359
(2Z,6Z)-5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164363
5-(Oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57072361
5-(1-Ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57218912
5-[(2-Methylpropan-2-yl)oxymethyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57227825
5-(2-Ethoxypropoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 70434256
(2Z,6Z)-5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 88661495
(2Z,6Z)-5-(1-ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 88662195
9,9-Diethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 85568971

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The IUPAC name of 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one (CID 57216738) is 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one.
What is the SMILES notation for 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The canonical SMILES for 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is CCOC(C)(C)OCC1C=CC(C(C)C)CCC(=O)C=CC1.
What is the InChIKey of 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The InChIKey is CYAYHVALZIXABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-21-19(4,5)22-14-16-8-7-9-18(20)13-12-17(11-10-16)15(2)3/h7,9-11,15-17H,6,8,12-14H2,1-5H3.
What are the key properties of 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one?
5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one has a molecular weight of 308.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxypropan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one is sourced from PubChem (CID 57216738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).