methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate

C14H22O4 — CID 927451

IUPACmethyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate
SMILESCOC(=O)CC1(C)OCC2(CC=C(C)CC2)CO1
InChIInChI=1S/C14H22O4/c1-11-4-6-14(7-5-11)9-17-13(2,18-10-14)8-12(15)16-3/h4H,5-10H2,1-3H3
InChIKeyUZBQOJNXVXLVDR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate

methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate (PubChem CID 927451) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate
PubChem CID927451
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate
SMILESCOC(=O)CC1(C)OCC2(CC=C(C)CC2)CO1
InChIInChI=1S/C14H22O4/c1-11-4-6-14(7-5-11)9-17-13(2,18-10-14)8-12(15)16-3/h4H,5-10H2,1-3H3
InChIKeyUZBQOJNXVXLVDR-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
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-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate?
The IUPAC name of methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate (CID 927451) is methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate.
What is the SMILES notation for methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate?
The canonical SMILES for methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate is COC(=O)CC1(C)OCC2(CC=C(C)CC2)CO1.
What is the InChIKey of methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate?
The InChIKey is UZBQOJNXVXLVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-11-4-6-14(7-5-11)9-17-13(2,18-10-14)8-12(15)16-3/h4H,5-10H2,1-3H3.
What are the key properties of methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate?
methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)acetate is sourced from PubChem (CID 927451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).