methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

C16H19ClO4 — CID 121381144

IUPACmethyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=C(C2=CC=C(Cl)CC2)CCC2(C1)OCCO2
InChIInChI=1S/C16H19ClO4/c1-19-15(18)14-10-16(20-8-9-21-16)7-6-13(14)11-2-4-12(17)5-3-11/h2,4H,3,5-10H2,1H3
InChIKeyPMFKHQVNFYZIII-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.23
Rot. Bonds2

About methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (PubChem CID 121381144) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
PubChem CID121381144
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Namemethyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=C(C2=CC=C(Cl)CC2)CCC2(C1)OCCO2
InChIInChI=1S/C16H19ClO4/c1-19-15(18)14-10-16(20-8-9-21-16)7-6-13(14)11-2-4-12(17)5-3-11/h2,4H,3,5-10H2,1H3
InChIKeyPMFKHQVNFYZIII-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The IUPAC name of methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (CID 121381144) is methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is COC(=O)C1=C(C2=CC=C(Cl)CC2)CCC2(C1)OCCO2.
What is the InChIKey of methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The InChIKey is PMFKHQVNFYZIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-19-15(18)14-10-16(20-8-9-21-16)7-6-13(14)11-2-4-12(17)5-3-11/h2,4H,3,5-10H2,1H3.
What are the key properties of methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is sourced from PubChem (CID 121381144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).