1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate

C19H28O4 — CID 91722995

IUPAC1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C19H28O4/c1-5-14-22-17(20)19(7-3,8-4)18(21)23-16(6-2)15-12-10-9-11-13-15/h9-13,16H,5-8,14H2,1-4H3
InChIKeyLZCDIRBKEVVVJB-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.44
Rot. Bonds9

About 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate

1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91722995) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91722995
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C19H28O4/c1-5-14-22-17(20)19(7-3,8-4)18(21)23-16(6-2)15-12-10-9-11-13-15/h9-13,16H,5-8,14H2,1-4H3
InChIKeyLZCDIRBKEVVVJB-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropyl 2-phenylpropanoate
CID 174489936
heptyl 1-phenylpropyl carbonate
CID 67180028
propyl (2R)-2-phenylpropanoate
CID 14926551
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708713
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-phenylpropyl 2-hydroxyacetate
CID 174847309
1-phenyloctyl propyl carbonate
CID 67180869
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate (CID 91722995) is 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)OC(CC)c1ccccc1.
What is the InChIKey of 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is LZCDIRBKEVVVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-14-22-17(20)19(7-3,8-4)18(21)23-16(6-2)15-12-10-9-11-13-15/h9-13,16H,5-8,14H2,1-4H3.
What are the key properties of 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate?
1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91722995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).