[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate

C14H22O5 — CID 146659939

IUPAC[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate
SMILESC/C=C/C(=O)O[C@@H]1CCC[C@H](OC(=O)CCC)CO1
InChIInChI=1S/C14H22O5/c1-3-6-12(15)18-11-8-5-9-14(17-10-11)19-13(16)7-4-2/h4,7,11,14H,3,5-6,8-10H2,1-2H3/b7-4+/t11-,14+/m0/s1
InChIKeyQJOUPYKIXBAQSP-VPPSXGLOSA-N
MW270.32 g/mol
LogP2.34
Rot. Bonds5

About [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate

[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate (PubChem CID 146659939) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate.

Molecular Properties

Compound Name[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate
PubChem CID146659939
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate
SMILESC/C=C/C(=O)O[C@@H]1CCC[C@H](OC(=O)CCC)CO1
InChIInChI=1S/C14H22O5/c1-3-6-12(15)18-11-8-5-9-14(17-10-11)19-13(16)7-4-2/h4,7,11,14H,3,5-6,8-10H2,1-2H3/b7-4+/t11-,14+/m0/s1
InChIKeyQJOUPYKIXBAQSP-VPPSXGLOSA-N
XLogP2.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxetan-2-yl but-2-enoate
CID 69218762
oxan-2-yl butanoate
CID 14932559
copper;cyclohexyl butanoate
CID 67654151
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
cyclobutyl pentadecanoate
CID 46229794
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
oxan-2-yl octanoate
CID 23405562
[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
CID 130344595
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302

Frequently Asked Questions

What is the IUPAC name of [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate?
The IUPAC name of [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate (CID 146659939) is [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate.
What is the SMILES notation for [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate?
The canonical SMILES for [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate is C/C=C/C(=O)O[C@@H]1CCC[C@H](OC(=O)CCC)CO1.
What is the InChIKey of [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate?
The InChIKey is QJOUPYKIXBAQSP-VPPSXGLOSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-6-12(15)18-11-8-5-9-14(17-10-11)19-13(16)7-4-2/h4,7,11,14H,3,5-6,8-10H2,1-2H3/b7-4+/t11-,14+/m0/s1.
What are the key properties of [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate?
[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate has a molecular weight of 270.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate is sourced from PubChem (CID 146659939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).