[(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate

C13H22O4 — CID 10847746

IUPAC[(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-11(6-8-15-12(2)14)5-4-7-13(3)16-9-10-17-13/h6H,4-5,7-10H2,1-3H3/b11-6+
InChIKeyOVPKLJFCUWNTSL-IZZDOVSWSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate

[(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate (PubChem CID 10847746) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate
PubChem CID10847746
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-11(6-8-15-12(2)14)5-4-7-13(3)16-9-10-17-13/h6H,4-5,7-10H2,1-3H3/b11-6+
InChIKeyOVPKLJFCUWNTSL-IZZDOVSWSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
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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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
6-Methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 11137374
[(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
(2E)-5-(1,3-Dioxolan-2-YL)-3-methyl-2-pentenyl acetate
CID 10262675
[2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
CID 13481363
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
CID 134858590
[(Z)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 134983145
tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate
CID 135011289

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate?
The IUPAC name of [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate (CID 10847746) is [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate?
The canonical SMILES for [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCC1(C)OCCO1.
What is the InChIKey of [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate?
The InChIKey is OVPKLJFCUWNTSL-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(6-8-15-12(2)14)5-4-7-13(3)16-9-10-17-13/h6H,4-5,7-10H2,1-3H3/b11-6+.
What are the key properties of [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate?
[(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate is sourced from PubChem (CID 10847746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).