2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate

C12H18O4 — CID 11031548

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate
SMILESCC(=O)OCC=C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H18O4/c1-10(13)14-7-4-11-2-5-12(6-3-11)15-8-9-16-12/h4H,2-3,5-9H2,1H3
InChIKeyASSKFHUPOYRTPU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate

2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate (PubChem CID 11031548) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate
PubChem CID11031548
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate
SMILESCC(=O)OCC=C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H18O4/c1-10(13)14-7-4-11-2-5-12(6-3-11)15-8-9-16-12/h4H,2-3,5-9H2,1H3
InChIKeyASSKFHUPOYRTPU-UHFFFAOYSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
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

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
7-Methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 11137430
Ethyl 2-(4,4-dimethoxycyclohexylidene)acetate
CID 11009711
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
CID 5387033
Fluoro 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetate
CID 143317445
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)-2-fluoroacetate
CID 163240178
(2E)-5-(1,3-Dioxolan-2-YL)-3-methyl-2-pentenyl acetate
CID 10262675
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 10633792
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
ethyl (E)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-2-enoate
CID 101549962

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate (CID 11031548) is 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate is CC(=O)OCC=C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate?
The InChIKey is ASSKFHUPOYRTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(13)14-7-4-11-2-5-12(6-3-11)15-8-9-16-12/h4H,2-3,5-9H2,1H3.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate?
2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl acetate is sourced from PubChem (CID 11031548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).