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

C16H22O4 — CID 169225990

IUPACmethyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(C2=CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C16H22O4/c1-18-15(17)14-4-2-12(3-5-14)13-6-8-16(9-7-13)19-10-11-20-16/h2,6,14H,3-5,7-11H2,1H3
InChIKeyPFBGEAAEMLTWPC-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.74
Rot. Bonds2

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

methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 169225990) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate
PubChem CID169225990
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(C2=CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C16H22O4/c1-18-15(17)14-4-2-12(3-5-14)13-6-8-16(9-7-13)19-10-11-20-16/h2,6,14H,3-5,7-11H2,1H3
InChIKeyPFBGEAAEMLTWPC-UHFFFAOYSA-N
XLogP2.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate (CID 169225990) is methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(C2=CCC3(CC2)OCCO3)CC1.
What is the InChIKey of methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is PFBGEAAEMLTWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-18-15(17)14-4-2-12(3-5-14)13-6-8-16(9-7-13)19-10-11-20-16/h2,6,14H,3-5,7-11H2,1H3.
What are the key properties of methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate?
methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 169225990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).