(2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate

C11H16O5 — CID 175124865

IUPAC(2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate
SMILESCCCCC=C(C)C(=O)OC1COC(=O)O1
InChIInChI=1S/C11H16O5/c1-3-4-5-6-8(2)10(12)15-9-7-14-11(13)16-9/h6,9H,3-5,7H2,1-2H3
InChIKeyXKDRGLXANHWUCE-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.16
Rot. Bonds5

About (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate

(2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate (PubChem CID 175124865) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate
PubChem CID175124865
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate
SMILESCCCCC=C(C)C(=O)OC1COC(=O)O1
InChIInChI=1S/C11H16O5/c1-3-4-5-6-8(2)10(12)15-9-7-14-11(13)16-9/h6,9H,3-5,7H2,1-2H3
InChIKeyXKDRGLXANHWUCE-UHFFFAOYSA-N
XLogP2.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-1,3-dioxolan-4-yl) 2-methylbut-2-enoate
CID 68583941
(4-methylcyclohexyl) 2-methylhept-2-enoate
CID 174863490
oxetan-3-ylmethyl (E)-2-methylhept-2-enoate
CID 22186337
2-(2-hydroxyethoxy)ethanol;bis((2-oxo-1,3-dioxolan-4-yl) 2-methylprop-2-enoate)
CID 69164105
(2-oxo-1,3-dioxolan-4-yl) hydrogen carbonate
CID 67999025
methyl (E)-2-methylhept-2-enoate
CID 13122847
phosphanyl 2-methylhept-2-enoate
CID 174654525
CID 177343190
CID 177343190
(2-oxo-1,3-dioxolan-4-yl) 2-methylpropanoate
CID 153224535
propyl (E)-2-methylhept-2-enoate
CID 13122849
2-methylbut-2-enoyl 2-methylhept-2-enoate
CID 173170263
methylamino 2-methylhept-2-enoate
CID 174825179

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate (CID 175124865) is (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate is CCCCC=C(C)C(=O)OC1COC(=O)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate?
The InChIKey is XKDRGLXANHWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-4-5-6-8(2)10(12)15-9-7-14-11(13)16-9/h6,9H,3-5,7H2,1-2H3.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate?
(2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate is sourced from PubChem (CID 175124865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).