methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate

C13H22O4 — CID 46210268

IUPACmethyl (5S)-5-(oxan-2-yloxy)hept-6-enoate
SMILESC=C[C@H](CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C13H22O4/c1-3-11(7-6-8-12(14)15-2)17-13-9-4-5-10-16-13/h3,11,13H,1,4-10H2,2H3/t11-,13?/m1/s1
InChIKeyBLGAFIPCJHFUGT-JTDNENJMSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds7

About methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate

methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate (PubChem CID 46210268) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate.

Molecular Properties

Compound Namemethyl (5S)-5-(oxan-2-yloxy)hept-6-enoate
PubChem CID46210268
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (5S)-5-(oxan-2-yloxy)hept-6-enoate
SMILESC=C[C@H](CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C13H22O4/c1-3-11(7-6-8-12(14)15-2)17-13-9-4-5-10-16-13/h3,11,13H,1,4-10H2,2H3/t11-,13?/m1/s1
InChIKeyBLGAFIPCJHFUGT-JTDNENJMSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
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 5-(oxan-2-yloxy)hept-6-enoate
CID 138975792
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

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate?
The IUPAC name of methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate (CID 46210268) is methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate.
What is the SMILES notation for methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate?
The canonical SMILES for methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate is C=C[C@H](CCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate?
The InChIKey is BLGAFIPCJHFUGT-JTDNENJMSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-11(7-6-8-12(14)15-2)17-13-9-4-5-10-16-13/h3,11,13H,1,4-10H2,2H3/t11-,13?/m1/s1.
What are the key properties of methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate?
methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(oxan-2-yloxy)hept-6-enoate is sourced from PubChem (CID 46210268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).