6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate

C13H22O4 — CID 71174193

IUPAC6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
SMILESCC(=O)OCCCCC=CC1COC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-11(14)15-9-7-5-4-6-8-12-10-16-13(2,3)17-12/h6,8,12H,4-5,7,9-10H2,1-3H3
InChIKeyYCQARLLGRVSISK-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate

6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate (PubChem CID 71174193) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate.

Molecular Properties

Compound Name6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
PubChem CID71174193
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
SMILESCC(=O)OCCCCC=CC1COC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-11(14)15-9-7-5-4-6-8-12-10-16-13(2,3)17-12/h6,8,12H,4-5,7,9-10H2,1-3H3
InChIKeyYCQARLLGRVSISK-UHFFFAOYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane
CID 10536443
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] ethyl carbonate
CID 102039785
(4S)-2,2-dimethyl-4-[(E)-5-phenylpent-1-enyl]-1,3-dioxolane
CID 11172648
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 72828688
[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101109016
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-trimethylsilane
CID 11275935

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate?
The IUPAC name of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate (CID 71174193) is 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate.
What is the SMILES notation for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate?
The canonical SMILES for 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate is CC(=O)OCCCCC=CC1COC(C)(C)O1.
What is the InChIKey of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate?
The InChIKey is YCQARLLGRVSISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(14)15-9-7-5-4-6-8-12-10-16-13(2,3)17-12/h6,8,12H,4-5,7,9-10H2,1-3H3.
What are the key properties of 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate?
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-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 6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate is sourced from PubChem (CID 71174193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).