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

C21H30O4 — CID 11348560

IUPACmethyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/b10-7-,12-9-,18-13-/t21-/m0/s1
InChIKeyAWZZJUDSRONIBA-PNWWPXMXSA-N
MW346.47 g/mol
LogP4.21
Rot. Bonds11

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

methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 11348560) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID11348560
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/b10-7-,12-9-,18-13-/t21-/m0/s1
InChIKeyAWZZJUDSRONIBA-PNWWPXMXSA-N
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 11348560) is methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is AWZZJUDSRONIBA-PNWWPXMXSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/b10-7-,12-9-,18-13-/t21-/m0/s1.
What are the key properties of methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 346.47 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,7E)-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 11348560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).