1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate

C27H40Cl2O4 — CID 143863355

IUPAC1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCC(OC(C)=O)c1ccc([C@@H]2C[C@H](Cl)C[C@@H]2Cl)cc1
InChIInChI=1S/C19H26Cl2O2.C8H14O2/c1-3-4-5-6-19(23-13(2)22)15-9-7-14(8-10-15)17-11-16(20)12-18(17)21;1-3-4-5-6-7-8(9)10-2/h7-10,16-19H,3-6,11-12H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-/t16-,17-,18-,19?;/m0./s1
InChIKeyANMCHNLYKFJUKL-KSZYHLFWSA-N
MW499.52 g/mol
LogP7.87
Rot. Bonds11

About 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate

1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate (PubChem CID 143863355) has the molecular formula C27H40Cl2O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate.

Molecular Properties

Compound Name1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
PubChem CID143863355
Molecular FormulaC27H40Cl2O4
Molecular Weight499.52 g/mol
Exact Mass498.23
IUPAC Name1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCC(OC(C)=O)c1ccc([C@@H]2C[C@H](Cl)C[C@@H]2Cl)cc1
InChIInChI=1S/C19H26Cl2O2.C8H14O2/c1-3-4-5-6-19(23-13(2)22)15-9-7-14(8-10-15)17-11-16(20)12-18(17)21;1-3-4-5-6-7-8(9)10-2/h7-10,16-19H,3-6,11-12H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-/t16-,17-,18-,19?;/m0./s1
InChIKeyANMCHNLYKFJUKL-KSZYHLFWSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
CID 123304570
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
CID 143863383
methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
CID 69012839
methyl (Z)-7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
CID 69012837
methyl (Z)-7-[(1R,2S,3S)-2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 59815099
methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 76759021
methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
CID 58316643
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 58260079

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate?
The IUPAC name of 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate (CID 143863355) is 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate.
What is the SMILES notation for 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate?
The canonical SMILES for 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC.CCCCCC(OC(C)=O)c1ccc([C@@H]2C[C@H](Cl)C[C@@H]2Cl)cc1.
What is the InChIKey of 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate?
The InChIKey is ANMCHNLYKFJUKL-KSZYHLFWSA-N. The full InChI is InChI=1S/C19H26Cl2O2.C8H14O2/c1-3-4-5-6-19(23-13(2)22)15-9-7-14(8-10-15)17-11-16(20)12-18(17)21;1-3-4-5-6-7-8(9)10-2/h7-10,16-19H,3-6,11-12H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-/t16-,17-,18-,19?;/m0./s1.
What are the key properties of 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate?
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate has a molecular weight of 499.52 g/mol, XLogP of 7.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate is sourced from PubChem (CID 143863355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).