[2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate

C12H20O4 — CID 13481363

IUPAC[2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
SMILESC=C(C)C(CCC1(C)OCCO1)OC(C)=O
InChIInChI=1S/C12H20O4/c1-9(2)11(16-10(3)13)5-6-12(4)14-7-8-15-12/h11H,1,5-8H2,2-4H3
InChIKeyCXXNZLRRIYKAPW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate

[2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate (PubChem CID 13481363) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
PubChem CID13481363
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
SMILESC=C(C)C(CCC1(C)OCCO1)OC(C)=O
InChIInChI=1S/C12H20O4/c1-9(2)11(16-10(3)13)5-6-12(4)14-7-8-15-12/h11H,1,5-8H2,2-4H3
InChIKeyCXXNZLRRIYKAPW-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
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

[(2S,4S)-2-(methoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 101234062
[(1R)-1-(2-prop-2-enoxyoxolan-2-yl)pent-4-enyl] acetate
CID 134840371
[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate
CID 10977181
[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101032744
2-(6-Methylhept-6-enoxymethoxy)prop-2-enyl acetate
CID 20770073
[(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate
CID 58166380
[(3R,5R)-2-acetyloxy-5-ethyl-4-methylideneoxolan-3-yl] acetate
CID 69949936
[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate
CID 70643274
(2-Methyl-2-pentyl-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate
CID 139966366
[(1S)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 10710233
ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 10800203
[(E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enyl] acetate
CID 10847746

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate?
The IUPAC name of [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate (CID 13481363) is [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate.
What is the SMILES notation for [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate?
The canonical SMILES for [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate is C=C(C)C(CCC1(C)OCCO1)OC(C)=O.
What is the InChIKey of [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate?
The InChIKey is CXXNZLRRIYKAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)11(16-10(3)13)5-6-12(4)14-7-8-15-12/h11H,1,5-8H2,2-4H3.
What are the key properties of [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate?
[2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate is sourced from PubChem (CID 13481363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).