(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid

C22H33ClO5 — CID 67896094

IUPAC(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCCCC1(OC(C)=O)C=C(Cl)C(=O)/C1=C\CCCCCC(=O)O
InChIInChI=1S/C22H33ClO5/c1-3-4-5-6-9-12-15-22(28-17(2)24)16-19(23)21(27)18(22)13-10-7-8-11-14-20(25)26/h13,16H,3-12,14-15H2,1-2H3,(H,25,26)/b18-13+
InChIKeyKTTWAKXAPDZOCQ-QGOAFFKASA-N
MW412.95 g/mol
LogP5.71
Rot. Bonds14

About (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid

(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid (PubChem CID 67896094) has the molecular formula C22H33ClO5 and a molecular weight of 412.95 g/mol. Its IUPAC name is (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid.

Molecular Properties

Compound Name(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
PubChem CID67896094
Molecular FormulaC22H33ClO5
Molecular Weight412.95 g/mol
Exact Mass412.20
IUPAC Name(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCCCC1(OC(C)=O)C=C(Cl)C(=O)/C1=C\CCCCCC(=O)O
InChIInChI=1S/C22H33ClO5/c1-3-4-5-6-9-12-15-22(28-17(2)24)16-19(23)21(27)18(22)13-10-7-8-11-14-20(25)26/h13,16H,3-12,14-15H2,1-2H3,(H,25,26)/b18-13+
InChIKeyKTTWAKXAPDZOCQ-QGOAFFKASA-N
XLogP5.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid
CID 54053765
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
(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 70430126
7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 54025058
7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 56607819
acetic acid;decanoic acid
CID 159015360
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
copper;(Z)-docos-13-enoic acid
CID 174615859
butane-2,3-dione;octadecanoic acid
CID 19980044
CID 87129001
CID 87129001
octadecanoic acid;titanium
CID 87082041

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The IUPAC name of (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid (CID 67896094) is (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid.
What is the SMILES notation for (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The canonical SMILES for (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid is CCCCCCCCC1(OC(C)=O)C=C(Cl)C(=O)/C1=C\CCCCCC(=O)O.
What is the InChIKey of (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The InChIKey is KTTWAKXAPDZOCQ-QGOAFFKASA-N. The full InChI is InChI=1S/C22H33ClO5/c1-3-4-5-6-9-12-15-22(28-17(2)24)16-19(23)21(27)18(22)13-10-7-8-11-14-20(25)26/h13,16H,3-12,14-15H2,1-2H3,(H,25,26)/b18-13+.
What are the key properties of (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid?
(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid has a molecular weight of 412.95 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid is sourced from PubChem (CID 67896094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).