2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C16H27FO3 — CID 58304617

IUPAC2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC(C)[C@H](C)/C=C(/F)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C16H27FO3/c1-10(2)11(3)9-13(17)12(4)15-14(7-8-18)19-16(5,6)20-15/h8-12,14-15H,7H2,1-6H3/b13-9+/t11-,12-,14+,15-/m1/s1
InChIKeyARQJDNHJTFUXIN-VCQUXFRKSA-N
MW286.39 g/mol
LogP3.88
Rot. Bonds6

About 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 58304617) has the molecular formula C16H27FO3 and a molecular weight of 286.39 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID58304617
Molecular FormulaC16H27FO3
Molecular Weight286.39 g/mol
Exact Mass286.19
IUPAC Name2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC(C)[C@H](C)/C=C(/F)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C16H27FO3/c1-10(2)11(3)9-13(17)12(4)15-14(7-8-18)19-16(5,6)20-15/h8-12,14-15H,7H2,1-6H3/b13-9+/t11-,12-,14+,15-/m1/s1
InChIKeyARQJDNHJTFUXIN-VCQUXFRKSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 58304617) is 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is CC(C)[C@H](C)/C=C(/F)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1CC=O.
What is the InChIKey of 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is ARQJDNHJTFUXIN-VCQUXFRKSA-N. The full InChI is InChI=1S/C16H27FO3/c1-10(2)11(3)9-13(17)12(4)15-14(7-8-18)19-16(5,6)20-15/h8-12,14-15H,7H2,1-6H3/b13-9+/t11-,12-,14+,15-/m1/s1.
What are the key properties of 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 286.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 58304617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).