[5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate

C12H20O4 — CID 14173484

IUPAC[5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)C(CCC1OCCCO1)OC(C)=O
InChIInChI=1S/C12H20O4/c1-9(2)11(16-10(3)13)5-6-12-14-7-4-8-15-12/h11-12H,1,4-8H2,2-3H3
InChIKeyLTHDJXNFQSQTHP-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate

[5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate (PubChem CID 14173484) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
PubChem CID14173484
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)C(CCC1OCCCO1)OC(C)=O
InChIInChI=1S/C12H20O4/c1-9(2)11(16-10(3)13)5-6-12-14-7-4-8-15-12/h11-12H,1,4-8H2,2-3H3
InChIKeyLTHDJXNFQSQTHP-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

[1-(1,3-Dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
CID 14173485
[(2S,4S)-2-(methoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 101234062
[1-Acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate
CID 54239780
3-(4-Ethyl-6-methyl-1,3-dioxan-2-yl)propyl 2-methylprop-2-enoate
CID 57838558
2-(4-Ethyl-6-methyl-1,3-dioxan-2-yl)ethyl 2-methylprop-2-enoate
CID 60110168
[(3R,5R)-2-acetyloxy-5-ethyl-4-methylideneoxolan-3-yl] acetate
CID 69949936
[(4R,6R)-2,3-diacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 132120385
[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate
CID 153373190
[(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11313037
[(2R,3R,4R)-4-acetyloxy-2-methoxy-5-methylideneoxan-3-yl] acetate
CID 11413855
[(2R,3S,5R,6R)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
CID 15332281
[(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
CID 15332282

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate?
The IUPAC name of [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate (CID 14173484) is [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate is C=C(C)C(CCC1OCCCO1)OC(C)=O.
What is the InChIKey of [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate?
The InChIKey is LTHDJXNFQSQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)11(16-10(3)13)5-6-12-14-7-4-8-15-12/h11-12H,1,4-8H2,2-3H3.
What are the key properties of [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate?
[5-(1,3-dioxan-2-yl)-2-methylpent-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 [5-(1,3-dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 14173484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).