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

C23H31ClO5 — CID 11270176

IUPACmethyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC
InChIInChI=1S/C23H31ClO5/c1-4-5-6-7-10-13-16-23(29-18(2)25)17-20(24)22(27)19(23)14-11-8-9-12-15-21(26)28-3/h8,10-11,13-14,17H,4-7,9,12,15-16H2,1-3H3/b11-8+,13-10-,19-14+/t23-/m1/s1
InChIKeyBNXCVOWNZJJUQP-GHOHBOKKSA-N
MW422.95 g/mol
LogP5.35
Rot. Bonds12

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

methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 11270176) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID11270176
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Namemethyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC
InChIInChI=1S/C23H31ClO5/c1-4-5-6-7-10-13-16-23(29-18(2)25)17-20(24)22(27)19(23)14-11-8-9-12-15-21(26)28-3/h8,10-11,13-14,17H,4-7,9,12,15-16H2,1-3H3/b11-8+,13-10-,19-14+/t23-/m1/s1
InChIKeyBNXCVOWNZJJUQP-GHOHBOKKSA-N
XLogP5.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 55.35
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-[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,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
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
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 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
methyl (E,4R,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 14238309
methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 162917522
methyl (Z)-undec-5-enoate
CID 11469683
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 67896094

Frequently Asked Questions

What is the IUPAC name of methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of 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) is methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-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=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC.
What is the InChIKey of methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is BNXCVOWNZJJUQP-GHOHBOKKSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-4-5-6-7-10-13-16-23(29-18(2)25)17-20(24)22(27)19(23)14-11-8-9-12-15-21(26)28-3/h8,10-11,13-14,17H,4-7,9,12,15-16H2,1-3H3/b11-8+,13-10-,19-14+/t23-/m1/s1.
What are the key properties of methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 422.95 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 11270176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).