3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal

C16H21FO2 — CID 88530292

IUPAC3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal
SMILESCC1(C)CC(C(CC=O)c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H21FO2/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,9,13,15H,7-8,10-11H2,1-2H3
InChIKeyDSWJJMNRKPYHGC-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.70
Rot. Bonds4

About 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal

3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal (PubChem CID 88530292) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal
PubChem CID88530292
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal
SMILESCC1(C)CC(C(CC=O)c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H21FO2/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,9,13,15H,7-8,10-11H2,1-2H3
InChIKeyDSWJJMNRKPYHGC-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium
CID 6934380
(3S)-N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817108
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-2-methyloxolane-2-carboxamide
CID 46954592
(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817112
ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 98136928
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 7065951
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
CID 751685
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 6936972
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
CID 7358429
(2S,3R)-2-azido-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoic acid
CID 118374454

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal (CID 88530292) is 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal is CC1(C)CC(C(CC=O)c2ccc(F)cc2)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal?
The InChIKey is DSWJJMNRKPYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,9,13,15H,7-8,10-11H2,1-2H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal?
3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal has a molecular weight of 264.34 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal is sourced from PubChem (CID 88530292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).