3-phenylpropyl 3-(oxolan-2-yl)propanoate

C16H22O3 — CID 78859306

IUPAC3-phenylpropyl 3-(oxolan-2-yl)propanoate
SMILESO=C(CCC1CCCO1)OCCCc1ccccc1
InChIInChI=1S/C16H22O3/c17-16(11-10-15-9-5-12-18-15)19-13-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyHWBRZANYPCJDEX-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.12
Rot. Bonds7

About 3-phenylpropyl 3-(oxolan-2-yl)propanoate

3-phenylpropyl 3-(oxolan-2-yl)propanoate (PubChem CID 78859306) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-phenylpropyl 3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound Name3-phenylpropyl 3-(oxolan-2-yl)propanoate
PubChem CID78859306
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-phenylpropyl 3-(oxolan-2-yl)propanoate
SMILESO=C(CCC1CCCO1)OCCCc1ccccc1
InChIInChI=1S/C16H22O3/c17-16(11-10-15-9-5-12-18-15)19-13-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyHWBRZANYPCJDEX-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate
CID 95174707
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
[1-(oxolan-2-yl)-7-phenylheptan-4-yl]hydrazine
CID 105314154
oxan-2-ylmethyl 4-phenoxybutanoate
CID 78788814
3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate
CID 78863605
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
3-(oxolan-2-yl)propyl 2-(2-aminophenoxy)acetate
CID 65166038
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-(oxolan-2-yl)propanoate?
The IUPAC name of 3-phenylpropyl 3-(oxolan-2-yl)propanoate (CID 78859306) is 3-phenylpropyl 3-(oxolan-2-yl)propanoate.
What is the SMILES notation for 3-phenylpropyl 3-(oxolan-2-yl)propanoate?
The canonical SMILES for 3-phenylpropyl 3-(oxolan-2-yl)propanoate is O=C(CCC1CCCO1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 3-(oxolan-2-yl)propanoate?
The InChIKey is HWBRZANYPCJDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c17-16(11-10-15-9-5-12-18-15)19-13-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2.
What are the key properties of 3-phenylpropyl 3-(oxolan-2-yl)propanoate?
3-phenylpropyl 3-(oxolan-2-yl)propanoate has a molecular weight of 262.35 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 78859306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).