1,1-diethoxy-4,4-dimethoxypentan-3-one

C11H22O5 — CID 22180792

IUPAC1,1-diethoxy-4,4-dimethoxypentan-3-one
SMILESCCOC(CC(=O)C(C)(OC)OC)OCC
InChIInChI=1S/C11H22O5/c1-6-15-10(16-7-2)8-9(12)11(3,13-4)14-5/h10H,6-8H2,1-5H3
InChIKeyCROQKNMBSFZGQX-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.35
Rot. Bonds9

About 1,1-diethoxy-4,4-dimethoxypentan-3-one

1,1-diethoxy-4,4-dimethoxypentan-3-one (PubChem CID 22180792) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1,1-diethoxy-4,4-dimethoxypentan-3-one.

Molecular Properties

Compound Name1,1-diethoxy-4,4-dimethoxypentan-3-one
PubChem CID22180792
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name1,1-diethoxy-4,4-dimethoxypentan-3-one
SMILESCCOC(CC(=O)C(C)(OC)OC)OCC
InChIInChI=1S/C11H22O5/c1-6-15-10(16-7-2)8-9(12)11(3,13-4)14-5/h10H,6-8H2,1-5H3
InChIKeyCROQKNMBSFZGQX-UHFFFAOYSA-N
XLogP1.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethoxypentane-2,4-dione
CID 12456220
1,1-Diethoxy-3-pentanone
CID 12721727
1,1-Diethoxybutan-2-one
CID 88362
Acetic acid 4,4-diethoxy-1,1-dimethyl-2-oxobutyl ester
CID 11413918
1,1,5,5-Tetraethoxypentan-3-one
CID 12721719
1,1,4,4-Tetraethoxybutan-2-one
CID 134858067
1,1,4-Trimethoxybutan-2-one
CID 11521135
4-Ethoxy-1,1-dimethoxybutan-2-one
CID 11615271
1,1-Dipropoxypentane-2,4-dione
CID 19864179
1,1-Dipropoxypentan-2-one
CID 20313557
1,1-Dipropoxybutan-2-one
CID 20313581
4-(1-Butan-2-yloxypentoxy)butan-2-one
CID 21533809

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4,4-dimethoxypentan-3-one?
The IUPAC name of 1,1-diethoxy-4,4-dimethoxypentan-3-one (CID 22180792) is 1,1-diethoxy-4,4-dimethoxypentan-3-one.
What is the SMILES notation for 1,1-diethoxy-4,4-dimethoxypentan-3-one?
The canonical SMILES for 1,1-diethoxy-4,4-dimethoxypentan-3-one is CCOC(CC(=O)C(C)(OC)OC)OCC.
What is the InChIKey of 1,1-diethoxy-4,4-dimethoxypentan-3-one?
The InChIKey is CROQKNMBSFZGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5/c1-6-15-10(16-7-2)8-9(12)11(3,13-4)14-5/h10H,6-8H2,1-5H3.
What are the key properties of 1,1-diethoxy-4,4-dimethoxypentan-3-one?
1,1-diethoxy-4,4-dimethoxypentan-3-one has a molecular weight of 234.29 g/mol, XLogP of 1.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4,4-dimethoxypentan-3-one is sourced from PubChem (CID 22180792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).