1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate

C16H22O4 — CID 91710074

IUPAC1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C16H22O4/c1-4-19-14(17)16(2,3)15(18)20-12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyUVZGDZMWSQFVEJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.75
Rot. Bonds7

About 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate

1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate (PubChem CID 91710074) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
PubChem CID91710074
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C16H22O4/c1-4-19-14(17)16(2,3)15(18)20-12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyUVZGDZMWSQFVEJ-UHFFFAOYSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
tert-butyl 3-phenylpropyl carbonate
CID 24789021
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
ethyl 6-phenylhexyl carbonate
CID 67250774
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate (CID 91710074) is 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate is CCOC(=O)C(C)(C)C(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
The InChIKey is UVZGDZMWSQFVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-19-14(17)16(2,3)15(18)20-12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91710074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).