methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C23H32O5 — CID 11349752

IUPACmethyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC
InChIInChI=1S/C23H32O5/c1-4-5-6-7-10-13-17-23(28-19(2)24)18-16-21(25)20(23)14-11-8-9-12-15-22(26)27-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17H2,1-3H3/b11-8+,13-10-,20-14-/t23-/m0/s1
InChIKeyNPTOZTAHJVTRAS-VSHWWUBXSA-N
MW388.50 g/mol
LogP4.78
Rot. Bonds12

About methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 11349752) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID11349752
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC
InChIInChI=1S/C23H32O5/c1-4-5-6-7-10-13-17-23(28-19(2)24)18-16-21(25)20(23)14-11-8-9-12-15-22(26)27-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17H2,1-3H3/b11-8+,13-10-,20-14-/t23-/m0/s1
InChIKeyNPTOZTAHJVTRAS-VSHWWUBXSA-N
XLogP4.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 11349752) is methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is NPTOZTAHJVTRAS-VSHWWUBXSA-N. The full InChI is InChI=1S/C23H32O5/c1-4-5-6-7-10-13-17-23(28-19(2)24)18-16-21(25)20(23)14-11-8-9-12-15-22(26)27-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17H2,1-3H3/b11-8+,13-10-,20-14-/t23-/m0/s1.
What are the key properties of methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 388.50 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 11349752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).