ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate

C14H24O4 — CID 10682522

IUPACethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate
SMILESCCOC(=O)CCC/C=C\CC1COC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-4-16-13(15)10-8-6-5-7-9-12-11-17-14(2,3)18-12/h5,7,12H,4,6,8-11H2,1-3H3/b7-5-
InChIKeyJLPGYAPEKGAVGI-ALCCZGGFSA-N
MW256.34 g/mol
LogP2.82
Rot. Bonds7

About ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate

ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate (PubChem CID 10682522) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate
PubChem CID10682522
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate
SMILESCCOC(=O)CCC/C=C\CC1COC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-4-16-13(15)10-8-6-5-7-9-12-11-17-14(2,3)18-12/h5,7,12H,4,6,8-11H2,1-3H3/b7-5-
InChIKeyJLPGYAPEKGAVGI-ALCCZGGFSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate?
The IUPAC name of ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate (CID 10682522) is ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate.
What is the SMILES notation for ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate?
The canonical SMILES for ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate is CCOC(=O)CCC/C=C\CC1COC(C)(C)O1.
What is the InChIKey of ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate?
The InChIKey is JLPGYAPEKGAVGI-ALCCZGGFSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-16-13(15)10-8-6-5-7-9-12-11-17-14(2,3)18-12/h5,7,12H,4,6,8-11H2,1-3H3/b7-5-.
What are the key properties of ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate?
ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate is sourced from PubChem (CID 10682522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).