[(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate

C17H28O5 — CID 23263879

IUPAC[(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate
SMILESCCCCCC(/C=C/C(=O)CC(C)(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C17H28O5/c1-6-7-8-9-16(21-13(2)18)11-10-15(20)12-17(4,5)22-14(3)19/h10-11,16H,6-9,12H2,1-5H3/b11-10+
InChIKeySOARUUSRWQAOSU-ZHACJKMWSA-N
MW312.41 g/mol
LogP3.36
Rot. Bonds10

About [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate

[(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate (PubChem CID 23263879) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate.

Molecular Properties

Compound Name[(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate
PubChem CID23263879
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate
SMILESCCCCCC(/C=C/C(=O)CC(C)(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C17H28O5/c1-6-7-8-9-16(21-13(2)18)11-10-15(20)12-17(4,5)22-14(3)19/h10-11,16H,6-9,12H2,1-5H3/b11-10+
InChIKeySOARUUSRWQAOSU-ZHACJKMWSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Prostaglandins
CID 6145931
methyl (Z)-7-[(1R)-5-[(E,3S)-3-acetyloxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 44825953
(2Z,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
CID 44267941
[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163043932
PGA2 1,15-lactone
CID 42607300
Methyl 7-[2-(3-acetyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 285703
15R-PGA2 methyl ester, 15-acetate
CID 42607302
15Z-Insignoic acid E
CID 171117770
16Z-Insignoic acid E
CID 171117771
17Z-Insignoic acid E
CID 171117772
methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 70584921
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868

Frequently Asked Questions

What is the IUPAC name of [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate?
The IUPAC name of [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate (CID 23263879) is [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate.
What is the SMILES notation for [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate?
The canonical SMILES for [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate is CCCCCC(/C=C/C(=O)CC(C)(C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate?
The InChIKey is SOARUUSRWQAOSU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-7-8-9-16(21-13(2)18)11-10-15(20)12-17(4,5)22-14(3)19/h10-11,16H,6-9,12H2,1-5H3/b11-10+.
What are the key properties of [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate?
[(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-11-acetyloxy-11-methyl-9-oxododec-7-en-6-yl] acetate is sourced from PubChem (CID 23263879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).