[2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate

C13H20O4 — CID 10847638

IUPAC[2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate
SMILESC=CCC(CC=C)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H20O4/c1-5-7-13(8-6-2,9-16-11(3)14)10-17-12(4)15/h5-6H,1-2,7-10H2,3-4H3
InChIKeyMWPFMDZGDHJARS-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds8

About [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate

[2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate (PubChem CID 10847638) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate
PubChem CID10847638
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate
SMILESC=CCC(CC=C)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H20O4/c1-5-7-13(8-6-2,9-16-11(3)14)10-17-12(4)15/h5-6H,1-2,7-10H2,3-4H3
InChIKeyMWPFMDZGDHJARS-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
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

Diethyl diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
Dimethyl diallylmalonate
CID 3084608
Diethyl bis(2,3-butadienyl)malonate
CID 11414389
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745
Ethyl 2,2-diethylpent-4-enoate
CID 12728705
Triethyl but-3-ene-1,1,1-tricarboxylate
CID 12882150
Ethyl 2,2-dimethylpent-4-enoate
CID 13111079
Ethyl 3,3-dimethylhex-5-enoate
CID 13119653
Ethyl 2-tert-butylpent-4-enoate
CID 14718697
Ethyl 2-ethyl-2-methylpent-4-enoate
CID 85943057

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate (CID 10847638) is [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate is C=CCC(CC=C)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate?
The InChIKey is MWPFMDZGDHJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-7-13(8-6-2,9-16-11(3)14)10-17-12(4)15/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate?
[2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-prop-2-enylpent-4-enyl] acetate is sourced from PubChem (CID 10847638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).