methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C26H37ClO5 — CID 10600237

IUPACmethyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\CC1(OC2CCCCO2)C=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC
InChIInChI=1S/C26H37ClO5/c1-3-4-5-6-9-13-18-26(32-24-17-12-14-19-31-24)20-22(27)25(29)21(26)15-10-7-8-11-16-23(28)30-2/h7,9-10,13,15,20,24H,3-6,8,11-12,14,16-19H2,1-2H3/b10-7+,13-9-,21-15+
InChIKeyAIYTZQXQVDSHNW-BLJBNDNRSA-N
MW465.03 g/mol
LogP6.33
Rot. Bonds13

About methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 10600237) has the molecular formula C26H37ClO5 and a molecular weight of 465.03 g/mol. Its IUPAC name is methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID10600237
Molecular FormulaC26H37ClO5
Molecular Weight465.03 g/mol
Exact Mass464.23
IUPAC Namemethyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\CC1(OC2CCCCO2)C=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC
InChIInChI=1S/C26H37ClO5/c1-3-4-5-6-9-13-18-26(32-24-17-12-14-19-31-24)20-22(27)25(29)21(26)15-10-7-8-11-16-23(28)30-2/h7,9-10,13,15,20,24H,3-6,8,11-12,14,16-19H2,1-2H3/b10-7+,13-9-,21-15+
InChIKeyAIYTZQXQVDSHNW-BLJBNDNRSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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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Related Compounds

methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 11270176
methyl (E,7Z)-7-[2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833118
methyl (E)-7-[(2R)-2-acetyloxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162965876
methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833114
methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162887241
methyl (E,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70615466
methyl (Z)-7-[2-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 149434324
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013

Frequently Asked Questions

What is the IUPAC name of methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 10600237) is methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCC/C=C\CC1(OC2CCCCO2)C=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC.
What is the InChIKey of methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is AIYTZQXQVDSHNW-BLJBNDNRSA-N. The full InChI is InChI=1S/C26H37ClO5/c1-3-4-5-6-9-13-18-26(32-24-17-12-14-19-31-24)20-22(27)25(29)21(26)15-10-7-8-11-16-23(28)30-2/h7,9-10,13,15,20,24H,3-6,8,11-12,14,16-19H2,1-2H3/b10-7+,13-9-,21-15+.
What are the key properties of methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 465.03 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7Z)-7-[4-chloro-2-[(Z)-oct-2-enyl]-2-(oxan-2-yloxy)-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 10600237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).