methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate

C16H26O4 — CID 122635459

IUPACmethyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
SMILESCCCC1(C(=O)OC)CCC2(C=C1C)OC(C)C(C)O2
InChIInChI=1S/C16H26O4/c1-6-7-15(14(17)18-5)8-9-16(10-11(15)2)19-12(3)13(4)20-16/h10,12-13H,6-9H2,1-5H3
InChIKeyRMIJSUSWGRWYRZ-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds3

About methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate

methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate (PubChem CID 122635459) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
PubChem CID122635459
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
SMILESCCCC1(C(=O)OC)CCC2(C=C1C)OC(C)C(C)O2
InChIInChI=1S/C16H26O4/c1-6-7-15(14(17)18-5)8-9-16(10-11(15)2)19-12(3)13(4)20-16/h10,12-13H,6-9H2,1-5H3
InChIKeyRMIJSUSWGRWYRZ-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
The IUPAC name of methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate (CID 122635459) is methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate.
What is the SMILES notation for methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
The canonical SMILES for methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate is CCCC1(C(=O)OC)CCC2(C=C1C)OC(C)C(C)O2.
What is the InChIKey of methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
The InChIKey is RMIJSUSWGRWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-7-15(14(17)18-5)8-9-16(10-11(15)2)19-12(3)13(4)20-16/h10,12-13H,6-9H2,1-5H3.
What are the key properties of methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate is sourced from PubChem (CID 122635459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).