9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde

C17H19FO3 — CID 15056962

IUPAC9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1C=O)OCCO2
InChIInChI=1S/C17H19FO3/c1-16(2)11-17(20-7-8-21-17)9-14(15(16)10-19)12-3-5-13(18)6-4-12/h3-6,10H,7-9,11H2,1-2H3
InChIKeyGAPXKFXFHMGNIT-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.34
Rot. Bonds2

About 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde

9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde (PubChem CID 15056962) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde.

Molecular Properties

Compound Name9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde
PubChem CID15056962
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1C=O)OCCO2
InChIInChI=1S/C17H19FO3/c1-16(2)11-17(20-7-8-21-17)9-14(15(16)10-19)12-3-5-13(18)6-4-12/h3-6,10H,7-9,11H2,1-2H3
InChIKeyGAPXKFXFHMGNIT-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Phenyl-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 12230275
(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde
CID 11969961
(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one
CID 11010725
2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetaldehyde
CID 56954480
4-(1,3-Dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpentan-3-one
CID 14391716
2-(4-Fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexene-1-carbaldehyde
CID 14677870
Methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
CID 15056961
(E)-3-(7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro-{4,5}dec-7-en-8-yl)propenal
CID 15056963
Ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4,5]decane-8-carboxylate
CID 20540238
3-[9-(4-Fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal
CID 53861171
8-(2-Fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 59030519
8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 59030557

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde?
The IUPAC name of 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde (CID 15056962) is 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde.
What is the SMILES notation for 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde?
The canonical SMILES for 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde is CC1(C)CC2(CC(c3ccc(F)cc3)=C1C=O)OCCO2.
What is the InChIKey of 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde?
The InChIKey is GAPXKFXFHMGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO3/c1-16(2)11-17(20-7-8-21-17)9-14(15(16)10-19)12-3-5-13(18)6-4-12/h3-6,10H,7-9,11H2,1-2H3.
What are the key properties of 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde?
9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde has a molecular weight of 290.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-ene-8-carbaldehyde is sourced from PubChem (CID 15056962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).