methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate

C16H26O4 — CID 146750490

IUPACmethyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate
SMILESCCCC[C@@H]1CCC2(C/C1=C/CC(=O)OC)OCCO2
InChIInChI=1S/C16H26O4/c1-3-4-5-13-8-9-16(19-10-11-20-16)12-14(13)6-7-15(17)18-2/h6,13H,3-5,7-12H2,1-2H3/b14-6-/t13-/m1/s1
InChIKeyRNFGAPGINPQOPG-KKMLBMJLSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds5

About methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate

methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate (PubChem CID 146750490) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate
PubChem CID146750490
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate
SMILESCCCC[C@@H]1CCC2(C/C1=C/CC(=O)OC)OCCO2
InChIInChI=1S/C16H26O4/c1-3-4-5-13-8-9-16(19-10-11-20-16)12-14(13)6-7-15(17)18-2/h6,13H,3-5,7-12H2,1-2H3/b14-6-/t13-/m1/s1
InChIKeyRNFGAPGINPQOPG-KKMLBMJLSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate?
The IUPAC name of methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate (CID 146750490) is methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate.
What is the SMILES notation for methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate?
The canonical SMILES for methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate is CCCC[C@@H]1CCC2(C/C1=C/CC(=O)OC)OCCO2.
What is the InChIKey of methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate?
The InChIKey is RNFGAPGINPQOPG-KKMLBMJLSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-13-8-9-16(19-10-11-20-16)12-14(13)6-7-15(17)18-2/h6,13H,3-5,7-12H2,1-2H3/b14-6-/t13-/m1/s1.
What are the key properties of methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate?
methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate has a molecular weight of 282.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[(8R)-8-butyl-1,4-dioxaspiro[4.5]decan-7-ylidene]propanoate is sourced from PubChem (CID 146750490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).