6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate

C16H22O7 — CID 173427578

IUPAC6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate
SMILESC=CC(CCC(=O)OC(=O)CCC=CCOC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O7/c1-4-14(22-13(3)18)9-10-16(20)23-15(19)8-6-5-7-11-21-12(2)17/h4-5,7,14H,1,6,8-11H2,2-3H3
InChIKeyAADHVCCQMOGOKJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.85
Rot. Bonds10

About 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate

6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate (PubChem CID 173427578) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate.

Molecular Properties

Compound Name6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate
PubChem CID173427578
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate
SMILESC=CC(CCC(=O)OC(=O)CCC=CCOC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O7/c1-4-14(22-13(3)18)9-10-16(20)23-15(19)8-6-5-7-11-21-12(2)17/h4-5,7,14H,1,6,8-11H2,2-3H3
InChIKeyAADHVCCQMOGOKJ-UHFFFAOYSA-N
XLogP1.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate?
The IUPAC name of 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate (CID 173427578) is 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate.
What is the SMILES notation for 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate?
The canonical SMILES for 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate is C=CC(CCC(=O)OC(=O)CCC=CCOC(C)=O)OC(C)=O.
What is the InChIKey of 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate?
The InChIKey is AADHVCCQMOGOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-4-14(22-13(3)18)9-10-16(20)23-15(19)8-6-5-7-11-21-12(2)17/h4-5,7,14H,1,6,8-11H2,2-3H3.
What are the key properties of 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate?
6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxyhex-4-enoyl 4-acetyloxyhex-5-enoate is sourced from PubChem (CID 173427578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).