7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid

C23H39ClO4Si — CID 54053765

IUPAC7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCCCC1(O[Si](C)(C)C)C=C(Cl)C(=O)C1=CCCCCCC(=O)O
InChIInChI=1S/C23H39ClO4Si/c1-5-6-7-8-11-14-17-23(28-29(2,3)4)18-20(24)22(27)19(23)15-12-9-10-13-16-21(25)26/h15,18H,5-14,16-17H2,1-4H3,(H,25,26)
InChIKeyLUTRNWOXXCFBHW-UHFFFAOYSA-N
MW443.10 g/mol
LogP6.99
Rot. Bonds15

About 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid

7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid (PubChem CID 54053765) has the molecular formula C23H39ClO4Si and a molecular weight of 443.10 g/mol. Its IUPAC name is 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid.

Molecular Properties

Compound Name7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid
PubChem CID54053765
Molecular FormulaC23H39ClO4Si
Molecular Weight443.10 g/mol
Exact Mass442.23
IUPAC Name7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCCCC1(O[Si](C)(C)C)C=C(Cl)C(=O)C1=CCCCCCC(=O)O
InChIInChI=1S/C23H39ClO4Si/c1-5-6-7-8-11-14-17-23(28-29(2,3)4)18-20(24)22(27)19(23)15-12-9-10-13-16-21(25)26/h15,18H,5-14,16-17H2,1-4H3,(H,25,26)
InChIKeyLUTRNWOXXCFBHW-UHFFFAOYSA-N
XLogP6.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.10
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid with MolForge

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Related Compounds

(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 67896094
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
(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 70430126
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
copper;(Z)-docos-13-enoic acid
CID 174615859
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
CID 87129001
CID 87129001
octadecanoic acid;titanium
CID 87082041

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid?
The IUPAC name of 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid (CID 54053765) is 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid.
What is the SMILES notation for 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid?
The canonical SMILES for 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid is CCCCCCCCC1(O[Si](C)(C)C)C=C(Cl)C(=O)C1=CCCCCCC(=O)O.
What is the InChIKey of 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid?
The InChIKey is LUTRNWOXXCFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39ClO4Si/c1-5-6-7-8-11-14-17-23(28-29(2,3)4)18-20(24)22(27)19(23)15-12-9-10-13-16-21(25)26/h15,18H,5-14,16-17H2,1-4H3,(H,25,26).
What are the key properties of 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid?
7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid has a molecular weight of 443.10 g/mol, XLogP of 6.99, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid is sourced from PubChem (CID 54053765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).