1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate

C17H30O5 — CID 91695808

IUPAC1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC1CCCO1
InChIInChI=1S/C17H30O5/c1-4-7-8-11-21-15(18)17(5-2,6-3)16(19)22-13-14-10-9-12-20-14/h14H,4-13H2,1-3H3
InChIKeyIMLKFDBVHWPKQR-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.25
Rot. Bonds10

About 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate

1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91695808) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91695808
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC1CCCO1
InChIInChI=1S/C17H30O5/c1-4-7-8-11-21-15(18)17(5-2,6-3)16(19)22-13-14-10-9-12-20-14/h14H,4-13H2,1-3H3
InChIKeyIMLKFDBVHWPKQR-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91695808) is 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)OCC1CCCO1.
What is the InChIKey of 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is IMLKFDBVHWPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-4-7-8-11-21-15(18)17(5-2,6-3)16(19)22-13-14-10-9-12-20-14/h14H,4-13H2,1-3H3.
What are the key properties of 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxolan-2-ylmethyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91695808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).