[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate

C13H20O4 — CID 11447820

IUPAC[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/C1CCCCC12OCCO2
InChIInChI=1S/C13H20O4/c1-11(14)15-8-4-6-12-5-2-3-7-13(12)16-9-10-17-13/h4,6,12H,2-3,5,7-10H2,1H3/b6-4+
InChIKeyDFSVVZXCPBFVCP-GQCTYLIASA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds3

About [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate

[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate (PubChem CID 11447820) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
PubChem CID11447820
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/C1CCCCC12OCCO2
InChIInChI=1S/C13H20O4/c1-11(14)15-8-4-6-12-5-2-3-7-13(12)16-9-10-17-13/h4,6,12H,2-3,5,7-10H2,1H3/b6-4+
InChIKeyDFSVVZXCPBFVCP-GQCTYLIASA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
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

[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
CID 102386260
[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135015335
(2-Methoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-yl) acetate
CID 21546781
Ethyl 3-(1,4-Dioxaspiro[4.5]decan-8-yl)acrylate
CID 57904170
Methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexylidene]acetate
CID 67026977
Ethyl 3-{1,4-dioxaspiro[4.5]decan-8-yl}prop-2-enoate
CID 76637550
methyl (2E)-4-(1,4,8-trioxaspiro[4.5]dec-6-yl)but-2-enoate
CID 86668659
Methyl 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)but-2-enoate
CID 123959900
ethyl (E)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enoate
CID 171775785
ethyl (E)-4-(1,4-dioxaspiro[4.5]decan-8-yl)but-2-enoate
CID 171775820
methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate
CID 10083096

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate (CID 11447820) is [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate is CC(=O)OC/C=C/C1CCCCC12OCCO2.
What is the InChIKey of [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate?
The InChIKey is DFSVVZXCPBFVCP-GQCTYLIASA-N. The full InChI is InChI=1S/C13H20O4/c1-11(14)15-8-4-6-12-5-2-3-7-13(12)16-9-10-17-13/h4,6,12H,2-3,5,7-10H2,1H3/b6-4+.
What are the key properties of [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate?
[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate is sourced from PubChem (CID 11447820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).