[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate

C13H20O4 — CID 10633790

IUPAC[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
SMILESCCCC1C/C=C/[C@@H](OC=O)CCCC(=O)O1
InChIInChI=1S/C13H20O4/c1-2-5-12-8-3-6-11(16-10-14)7-4-9-13(15)17-12/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+/t11-,12?/m1/s1
InChIKeyRYCFTWMMQBFNBE-KLECNKGYSA-N
MW240.30 g/mol
LogP2.37
Rot. Bonds4

About [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate

[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate (PubChem CID 10633790) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate.

Molecular Properties

Compound Name[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
PubChem CID10633790
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
SMILESCCCC1C/C=C/[C@@H](OC=O)CCCC(=O)O1
InChIInChI=1S/C13H20O4/c1-2-5-12-8-3-6-11(16-10-14)7-4-9-13(15)17-12/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+/t11-,12?/m1/s1
InChIKeyRYCFTWMMQBFNBE-KLECNKGYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812176
Methyl 5-acetyloxyhept-6-enoate
CID 12813429
Ethyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812177
Methyl 4-(2,5-dihydrofuran-2-yl)butanoate
CID 11062832
methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate
CID 134967577
methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate
CID 134982179
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
CID 163006848
2,5-Dihydro-2,5-di-n-propoxy-2-(3'-carboisopropoxypropyl)furan
CID 21437427
Butyl 5,8-diacetyloxyoct-6-enoate
CID 57193254
Methyl 5-methoxypentadeca-6,8,11-trienoate
CID 140167409
Methyl 5-methoxytrideca-6,8,11-trienoate
CID 140167544

Frequently Asked Questions

What is the IUPAC name of [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
The IUPAC name of [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate (CID 10633790) is [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate.
What is the SMILES notation for [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
The canonical SMILES for [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate is CCCC1C/C=C/[C@@H](OC=O)CCCC(=O)O1.
What is the InChIKey of [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
The InChIKey is RYCFTWMMQBFNBE-KLECNKGYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-5-12-8-3-6-11(16-10-14)7-4-9-13(15)17-12/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+/t11-,12?/m1/s1.
What are the key properties of [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate has a molecular weight of 240.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate is sourced from PubChem (CID 10633790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).