methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate

C13H20O4 — CID 85231002

IUPACmethyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESC=CCC1C(CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C13H20O4/c1-3-4-11-10(9-12(14)15-2)5-6-13(11)16-7-8-17-13/h3,10-11H,1,4-9H2,2H3
InChIKeyRMEOYNNWUBQYHM-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate

methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (PubChem CID 85231002) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
PubChem CID85231002
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
SMILESC=CCC1C(CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C13H20O4/c1-3-4-11-10(9-12(14)15-2)5-6-13(11)16-7-8-17-13/h3,10-11H,1,4-9H2,2H3
InChIKeyRMEOYNNWUBQYHM-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylenecyclopentanecarboxylate
CID 538045
methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
Cyclopentanecarboxylic acid, 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylene-, methyl ester, trans-S,S,S-
CID 59039565
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
ethyl (2S)-2-[(3'aR,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]pent-4-enoate
CID 24754361
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E,4E)-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369015
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022
methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369023
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The IUPAC name of methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate (CID 85231002) is methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate.
What is the SMILES notation for methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The canonical SMILES for methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is C=CCC1C(CC(=O)OC)CCC12OCCO2.
What is the InChIKey of methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
The InChIKey is RMEOYNNWUBQYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-11-10(9-12(14)15-2)5-6-13(11)16-7-8-17-13/h3,10-11H,1,4-9H2,2H3.
What are the key properties of methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate?
methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate has a molecular weight of 240.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate is sourced from PubChem (CID 85231002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).