1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid

C24H36Cl2O3 — CID 143863383

IUPAC1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.CCCCCC(O)c1ccc([C@@H]2C[C@H](Cl)C[C@@H]2Cl)cc1
InChIInChI=1S/C17H24Cl2O.C7H12O2/c1-2-3-4-5-17(20)13-8-6-12(7-9-13)15-10-14(18)11-16(15)19;1-2-3-4-5-6-7(8)9/h6-9,14-17,20H,2-5,10-11H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-/t14-,15-,16-,17?;/m0./s1
InChIKeyCUHXQQFRSQVWOM-LYSJZAJMSA-N
MW443.46 g/mol
LogP7.21
Rot. Bonds10

About 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid

1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid (PubChem CID 143863383) has the molecular formula C24H36Cl2O3 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid.

Molecular Properties

Compound Name1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
PubChem CID143863383
Molecular FormulaC24H36Cl2O3
Molecular Weight443.46 g/mol
Exact Mass442.20
IUPAC Name1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.CCCCCC(O)c1ccc([C@@H]2C[C@H](Cl)C[C@@H]2Cl)cc1
InChIInChI=1S/C17H24Cl2O.C7H12O2/c1-2-3-4-5-17(20)13-8-6-12(7-9-13)15-10-14(18)11-16(15)19;1-2-3-4-5-6-7(8)9/h6-9,14-17,20H,2-5,10-11H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-/t14-,15-,16-,17?;/m0./s1
InChIKeyCUHXQQFRSQVWOM-LYSJZAJMSA-N
XLogP7.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 57.21
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
CID 143863355
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
CID 89148440
5-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]pentanoic acid
CID 89148457
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
(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
1-[4-[(1S,2S)-2-chlorocyclopentyl]phenyl]hexan-1-ol
CID 143942234
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid?
The IUPAC name of 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid (CID 143863383) is 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid.
What is the SMILES notation for 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid?
The canonical SMILES for 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid is C/C=C\CCCC(=O)O.CCCCCC(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]hexan-1-ol;(Z)-hept-5-enoic acid?
The InChIKey is CUHXQQFRSQVWOM-LYSJZAJMSA-N. The full InChI is InChI=1S/C17H24Cl2O.C7H12O2/c1-2-3-4-5-17(20)13-8-6-12(7-9-13)15-10-14(18)11-16(15)19;1-2-3-4-5-6-7(8)9/h6-9,14-17,20H,2-5,10-11H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-/t14-,15-,16-,17?;/m0./s1.
What are the key properties of 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid?
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid has a molecular weight of 443.46 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid is sourced from PubChem (CID 143863383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).