1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C17H21F3O4 — CID 91710017

IUPAC1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3O4/c1-13(17(18,19)20)24-16(22)11-5-10-15(21)23-12-6-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3
InChIKeySNRUEARCIYJOJV-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.83
Rot. Bonds9

About 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91710017) has the molecular formula C17H21F3O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91710017
Molecular FormulaC17H21F3O4
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3O4/c1-13(17(18,19)20)24-16(22)11-5-10-15(21)23-12-6-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3
InChIKeySNRUEARCIYJOJV-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl propyl hexanoate
CID 221417
1-Phenyl-3-acetoxybutane
CID 61517
1-Phenyl-2-propyl butyrate
CID 19857768
3-Phenylpropyl butyrate
CID 81894
3-Phenylpropyl valerate
CID 79546
Isopropyl 3-phenylpropionate
CID 347496
Octanoic acid, 3-phenylpropyl ester
CID 109639
Benzenepropanoic acid, 2-butyl ester
CID 562005
alpha,alpha-Difluorobenzenepropionic acid methyl ester
CID 11830430
Ethyl 3-fluoro-3-phenylpropanoate
CID 12566377
(R)-4-Phenyl-2-acetoxybutane
CID 6950760
Glutaric acid, di(2-(4-fluorophenyl)ethyl) ester
CID 91711431

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91710017) is 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OCCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is SNRUEARCIYJOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-13(17(18,19)20)24-16(22)11-5-10-15(21)23-12-6-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3.
What are the key properties of 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 346.34 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-phenylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91710017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).