[3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene

C21H32Cl2O4 — CID 143884183

IUPAC[3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene
SMILESC/C=C\CCCC.O=CO.OCc1cc(Cl)cc(OCC2CCC(Cl)C2)c1
InChIInChI=1S/C13H16Cl2O2.C7H14.CH2O2/c14-11-2-1-9(3-11)8-17-13-5-10(7-16)4-12(15)6-13;1-3-5-7-6-4-2;2-1-3/h4-6,9,11,16H,1-3,7-8H2;3,5H,4,6-7H2,1-2H3;1H,(H,2,3)/b;5-3-;
InChIKeyRAEYIVFSHUOVHM-FMFSYIAASA-N
MW419.39 g/mol
LogP6.07
Rot. Bonds7

About [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene

[3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene (PubChem CID 143884183) has the molecular formula C21H32Cl2O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene.

Molecular Properties

Compound Name[3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene
PubChem CID143884183
Molecular FormulaC21H32Cl2O4
Molecular Weight419.39 g/mol
Exact Mass418.17
IUPAC Name[3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene
SMILESC/C=C\CCCC.O=CO.OCc1cc(Cl)cc(OCC2CCC(Cl)C2)c1
InChIInChI=1S/C13H16Cl2O2.C7H14.CH2O2/c14-11-2-1-9(3-11)8-17-13-5-10(7-16)4-12(15)6-13;1-3-5-7-6-4-2;2-1-3/h4-6,9,11,16H,1-3,7-8H2;3,5H,4,6-7H2,1-2H3;1H,(H,2,3)/b;5-3-;
InChIKeyRAEYIVFSHUOVHM-FMFSYIAASA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene?
The IUPAC name of [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene (CID 143884183) is [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene.
What is the SMILES notation for [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene?
The canonical SMILES for [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene is C/C=C\CCCC.O=CO.OCc1cc(Cl)cc(OCC2CCC(Cl)C2)c1.
What is the InChIKey of [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene?
The InChIKey is RAEYIVFSHUOVHM-FMFSYIAASA-N. The full InChI is InChI=1S/C13H16Cl2O2.C7H14.CH2O2/c14-11-2-1-9(3-11)8-17-13-5-10(7-16)4-12(15)6-13;1-3-5-7-6-4-2;2-1-3/h4-6,9,11,16H,1-3,7-8H2;3,5H,4,6-7H2,1-2H3;1H,(H,2,3)/b;5-3-;.
What are the key properties of [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene?
[3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene has a molecular weight of 419.39 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol;formic acid;(Z)-hept-2-ene is sourced from PubChem (CID 143884183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).