propyl 4,5-diacetyloxyhept-6-enoate

C14H22O6 — CID 57163892

IUPACpropyl 4,5-diacetyloxyhept-6-enoate
SMILESC=CC(OC(C)=O)C(CCC(=O)OCCC)OC(C)=O
InChIInChI=1S/C14H22O6/c1-5-9-18-14(17)8-7-13(20-11(4)16)12(6-2)19-10(3)15/h6,12-13H,2,5,7-9H2,1,3-4H3
InChIKeyHKWDOFPSWVAGLD-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.77
Rot. Bonds9

About propyl 4,5-diacetyloxyhept-6-enoate

propyl 4,5-diacetyloxyhept-6-enoate (PubChem CID 57163892) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is propyl 4,5-diacetyloxyhept-6-enoate.

Molecular Properties

Compound Namepropyl 4,5-diacetyloxyhept-6-enoate
PubChem CID57163892
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namepropyl 4,5-diacetyloxyhept-6-enoate
SMILESC=CC(OC(C)=O)C(CCC(=O)OCCC)OC(C)=O
InChIInChI=1S/C14H22O6/c1-5-9-18-14(17)8-7-13(20-11(4)16)12(6-2)19-10(3)15/h6,12-13H,2,5,7-9H2,1,3-4H3
InChIKeyHKWDOFPSWVAGLD-UHFFFAOYSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-acetyloxyhept-6-enoate
CID 12813429
ethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932710
Ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 72741386
Ctk1C7303
CID 11435582
(5R,6S)-6-ethenyl-5-methoxyoxan-2-one
CID 14240055
(5s,6r)-5,6-Diacetoxyoct-7-enoic acid
CID 23730463
ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10784296
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11788879
3-(5-Ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 72960831
5-(1-Ethoxyprop-2-enyl)oxolan-2-one
CID 68979925
5-(1-Pentoxyprop-2-enyl)oxolan-2-one
CID 70484637
2-Ethoxyethyl 5-methoxy-2-methylidenehexanoate
CID 91562034

Frequently Asked Questions

What is the IUPAC name of propyl 4,5-diacetyloxyhept-6-enoate?
The IUPAC name of propyl 4,5-diacetyloxyhept-6-enoate (CID 57163892) is propyl 4,5-diacetyloxyhept-6-enoate.
What is the SMILES notation for propyl 4,5-diacetyloxyhept-6-enoate?
The canonical SMILES for propyl 4,5-diacetyloxyhept-6-enoate is C=CC(OC(C)=O)C(CCC(=O)OCCC)OC(C)=O.
What is the InChIKey of propyl 4,5-diacetyloxyhept-6-enoate?
The InChIKey is HKWDOFPSWVAGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-9-18-14(17)8-7-13(20-11(4)16)12(6-2)19-10(3)15/h6,12-13H,2,5,7-9H2,1,3-4H3.
What are the key properties of propyl 4,5-diacetyloxyhept-6-enoate?
propyl 4,5-diacetyloxyhept-6-enoate has a molecular weight of 286.32 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4,5-diacetyloxyhept-6-enoate is sourced from PubChem (CID 57163892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).