ethyl 5-(oxan-2-yloxy)hept-6-enoate

C14H24O4 — CID 138975792

IUPACethyl 5-(oxan-2-yloxy)hept-6-enoate
SMILESC=CC(CCCC(=O)OCC)OC1CCCCO1
InChIInChI=1S/C14H24O4/c1-3-12(8-7-9-13(15)16-4-2)18-14-10-5-6-11-17-14/h3,12,14H,1,4-11H2,2H3
InChIKeyLIFQSKWOAAEADU-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.82
Rot. Bonds8

About ethyl 5-(oxan-2-yloxy)hept-6-enoate

ethyl 5-(oxan-2-yloxy)hept-6-enoate (PubChem CID 138975792) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 5-(oxan-2-yloxy)hept-6-enoate.

Molecular Properties

Compound Nameethyl 5-(oxan-2-yloxy)hept-6-enoate
PubChem CID138975792
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl 5-(oxan-2-yloxy)hept-6-enoate
SMILESC=CC(CCCC(=O)OCC)OC1CCCCO1
InChIInChI=1S/C14H24O4/c1-3-12(8-7-9-13(15)16-4-2)18-14-10-5-6-11-17-14/h3,12,14H,1,4-11H2,2H3
InChIKeyLIFQSKWOAAEADU-UHFFFAOYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-acetyloxyhept-6-enoate
CID 12813429
Propan-2-yl 5-(oxan-2-yloxy)oct-7-enoate
CID 14214412
ethyl (3R)-3-(oxan-2-yloxy)hept-6-enoate
CID 71408092
ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
CID 138975794
methyl 2-[(4R,6S)-6-ethenyl-1,3-dioxan-4-yl]acetate
CID 138980614
8-(Oxan-2-yloxy)oct-1-en-3-yl acetate
CID 11011066
tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11394928
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
CID 11734269
[(3R)-8-(oxan-2-yloxy)oct-1-en-3-yl] acetate
CID 11807766
6-Ethenyl-2,2-dimethyl-1,3-dioxane-4-acetic acid, ethyl ester
CID 14402913
ethyl 2-((4S,6R)-2,2-dimethyl-6-vinyl-1,3-dioxan-4-yl)acetate
CID 14402914
2,2-dimethyl-4-methoxycarbonylmethyl-6-[E-2-(tributylstannyl)ethenyl]-1,3-dioxane
CID 19759826

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(oxan-2-yloxy)hept-6-enoate?
The IUPAC name of ethyl 5-(oxan-2-yloxy)hept-6-enoate (CID 138975792) is ethyl 5-(oxan-2-yloxy)hept-6-enoate.
What is the SMILES notation for ethyl 5-(oxan-2-yloxy)hept-6-enoate?
The canonical SMILES for ethyl 5-(oxan-2-yloxy)hept-6-enoate is C=CC(CCCC(=O)OCC)OC1CCCCO1.
What is the InChIKey of ethyl 5-(oxan-2-yloxy)hept-6-enoate?
The InChIKey is LIFQSKWOAAEADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-12(8-7-9-13(15)16-4-2)18-14-10-5-6-11-17-14/h3,12,14H,1,4-11H2,2H3.
What are the key properties of ethyl 5-(oxan-2-yloxy)hept-6-enoate?
ethyl 5-(oxan-2-yloxy)hept-6-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(oxan-2-yloxy)hept-6-enoate is sourced from PubChem (CID 138975792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).