chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury

C18H28Cl2HgO2 — CID 10768973

IUPACchloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury
SMILESC=C([Hg]Cl)C(=O)C[C@@H]1C(=O)C[C@H](CCCCCCCl)[C@H]1C(C)C
InChIInChI=1S/C18H28ClO2.ClH.Hg/c1-4-15(20)12-16-17(21)11-14(18(16)13(2)3)9-7-5-6-8-10-19;;/h13-14,16,18H,1,5-12H2,2-3H3;1H;/q;;+1/p-1/t14-,16+,18+;;/m0../s1
InChIKeyFFBSLMLPECKGOX-KYWSACDSSA-M
MW547.92 g/mol
LogP5.36
Rot. Bonds11

About chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury

chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury (PubChem CID 10768973) has the molecular formula C18H28Cl2HgO2 and a molecular weight of 547.92 g/mol. Its IUPAC name is chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury.

Molecular Properties

Compound Namechloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury
PubChem CID10768973
Molecular FormulaC18H28Cl2HgO2
Molecular Weight547.92 g/mol
Exact Mass548.12
IUPAC Namechloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury
SMILESC=C([Hg]Cl)C(=O)C[C@@H]1C(=O)C[C@H](CCCCCCCl)[C@H]1C(C)C
InChIInChI=1S/C18H28ClO2.ClH.Hg/c1-4-15(20)12-16-17(21)11-14(18(16)13(2)3)9-7-5-6-8-10-19;;/h13-14,16,18H,1,5-12H2,2-3H3;1H;/q;;+1/p-1/t14-,16+,18+;;/m0../s1
InChIKeyFFBSLMLPECKGOX-KYWSACDSSA-M
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one
CID 11121095
2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid
CID 174875035
[(3R,4S)-4-(6-chlorohexyl)-3-propan-2-ylcyclopenten-1-yl]oxy-trimethylsilane
CID 23243437
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate
CID 139889580
ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
CID 139889614
propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one
CID 18784426
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
3,4,18-trichloro-2-methyloctadecanoic acid
CID 87906411
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
2-pentadecylcyclopropan-1-one
CID 70874004
2-[(1R,2R)-2-[(4S)-4-hydroxypentyl]-3-oxocyclopentyl]acetic acid
CID 163089479

Frequently Asked Questions

What is the IUPAC name of chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury?
The IUPAC name of chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury (CID 10768973) is chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury.
What is the SMILES notation for chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury?
The canonical SMILES for chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury is C=C([Hg]Cl)C(=O)C[C@@H]1C(=O)C[C@H](CCCCCCCl)[C@H]1C(C)C.
What is the InChIKey of chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury?
The InChIKey is FFBSLMLPECKGOX-KYWSACDSSA-M. The full InChI is InChI=1S/C18H28ClO2.ClH.Hg/c1-4-15(20)12-16-17(21)11-14(18(16)13(2)3)9-7-5-6-8-10-19;;/h13-14,16,18H,1,5-12H2,2-3H3;1H;/q;;+1/p-1/t14-,16+,18+;;/m0../s1.
What are the key properties of chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury?
chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury has a molecular weight of 547.92 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[4-[(1S,2R,3S)-3-(6-chlorohexyl)-5-oxo-2-propan-2-ylcyclopentyl]-3-oxobut-1-en-2-yl]mercury is sourced from PubChem (CID 10768973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).