ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C16H26O4 — CID 172552516

IUPACethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCC/C=C\CC1C(CC(=O)OCC)CCC12OCCO2
InChIInChI=1S/C16H26O4/c1-3-5-6-7-14-13(12-15(17)18-4-2)8-9-16(14)19-10-11-20-16/h5-6,13-14H,3-4,7-12H2,1-2H3/b6-5-
InChIKeyYBZBBNIMKVIMNO-WAYWQWQTSA-N
MW282.38 g/mol
LogP3.07
Rot. Bonds6

About ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 172552516) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID172552516
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCC/C=C\CC1C(CC(=O)OCC)CCC12OCCO2
InChIInChI=1S/C16H26O4/c1-3-5-6-7-14-13(12-15(17)18-4-2)8-9-16(14)19-10-11-20-16/h5-6,13-14H,3-4,7-12H2,1-2H3/b6-5-
InChIKeyYBZBBNIMKVIMNO-WAYWQWQTSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.07
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-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
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 (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate
CID 11322661
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
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430
methyl 2-[(8R,9R)-9-[(E)-3-cyanoprop-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 176431098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 172552516) is ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is CC/C=C\CC1C(CC(=O)OCC)CCC12OCCO2.
What is the InChIKey of ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is YBZBBNIMKVIMNO-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-6-7-14-13(12-15(17)18-4-2)8-9-16(14)19-10-11-20-16/h5-6,13-14H,3-4,7-12H2,1-2H3/b6-5-.
What are the key properties of ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 282.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 172552516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).