(E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal

C19H21FO3 — CID 15056963

IUPAC(E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1/C=C/C=O)OCCO2
InChIInChI=1S/C19H21FO3/c1-18(2)13-19(22-10-11-23-19)12-16(17(18)4-3-9-21)14-5-7-15(20)8-6-14/h3-9H,10-13H2,1-2H3/b4-3+
InChIKeyGWOKOKPTPOUGJH-ONEGZZNKSA-N
MW316.37 g/mol
LogP3.90
Rot. Bonds3

About (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal

(E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal (PubChem CID 15056963) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal
PubChem CID15056963
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name(E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal
SMILESCC1(C)CC2(CC(c3ccc(F)cc3)=C1/C=C/C=O)OCCO2
InChIInChI=1S/C19H21FO3/c1-18(2)13-19(22-10-11-23-19)12-16(17(18)4-3-9-21)14-5-7-15(20)8-6-14/h3-9H,10-13H2,1-2H3/b4-3+
InChIKeyGWOKOKPTPOUGJH-ONEGZZNKSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal?
The IUPAC name of (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal (CID 15056963) is (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal?
The canonical SMILES for (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal is CC1(C)CC2(CC(c3ccc(F)cc3)=C1/C=C/C=O)OCCO2.
What is the InChIKey of (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal?
The InChIKey is GWOKOKPTPOUGJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H21FO3/c1-18(2)13-19(22-10-11-23-19)12-16(17(18)4-3-9-21)14-5-7-15(20)8-6-14/h3-9H,10-13H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal?
(E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal has a molecular weight of 316.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]prop-2-enal is sourced from PubChem (CID 15056963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).