1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate

C14H24O5 — CID 174580903

IUPAC1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate
SMILESCCCOC(=O)C(CCC)C(=O)OCC1CCCO1
InChIInChI=1S/C14H24O5/c1-3-6-12(13(15)18-8-4-2)14(16)19-10-11-7-5-9-17-11/h11-12H,3-10H2,1-2H3
InChIKeyVLISIDMSCDJKON-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.08
Rot. Bonds8

About 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate

1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate (PubChem CID 174580903) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate.

Molecular Properties

Compound Name1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate
PubChem CID174580903
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate
SMILESCCCOC(=O)C(CCC)C(=O)OCC1CCCO1
InChIInChI=1S/C14H24O5/c1-3-6-12(13(15)18-8-4-2)14(16)19-10-11-7-5-9-17-11/h11-12H,3-10H2,1-2H3
InChIKeyVLISIDMSCDJKON-UHFFFAOYSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
oxolan-2-ylmethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 61279683
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
CID 143204429
[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
CID 88611358
hexyl oxan-2-ylmethyl carbonate
CID 67045710
propyl 4-(oxan-2-yl)butanoate
CID 142409064
1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857

Frequently Asked Questions

What is the IUPAC name of 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate?
The IUPAC name of 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate (CID 174580903) is 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate.
What is the SMILES notation for 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate?
The canonical SMILES for 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate is CCCOC(=O)C(CCC)C(=O)OCC1CCCO1.
What is the InChIKey of 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate?
The InChIKey is VLISIDMSCDJKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-3-6-12(13(15)18-8-4-2)14(16)19-10-11-7-5-9-17-11/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate?
1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.08, 8 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-propyl 2-propylpropanedioate is sourced from PubChem (CID 174580903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).