[(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol

C14H25ClO — CID 134686941

IUPAC[(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol
SMILESCCCC[C@@]1(C)[C@H](/C=C/CCCCl)[C@@H]1CO
InChIInChI=1S/C14H25ClO/c1-3-4-9-14(2)12(13(14)11-16)8-6-5-7-10-15/h6,8,12-13,16H,3-5,7,9-11H2,1-2H3/b8-6+/t12-,13+,14+/m1/s1
InChIKeyVJUBEZPTFUQJAU-PMDFWAKSSA-N
MW244.81 g/mol
LogP4.00
Rot. Bonds8

About [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol

[(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol (PubChem CID 134686941) has the molecular formula C14H25ClO and a molecular weight of 244.81 g/mol. Its IUPAC name is [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol
PubChem CID134686941
Molecular FormulaC14H25ClO
Molecular Weight244.81 g/mol
Exact Mass244.16
IUPAC Name[(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol
SMILESCCCC[C@@]1(C)[C@H](/C=C/CCCCl)[C@@H]1CO
InChIInChI=1S/C14H25ClO/c1-3-4-9-14(2)12(13(14)11-16)8-6-5-7-10-15/h6,8,12-13,16H,3-5,7,9-11H2,1-2H3/b8-6+/t12-,13+,14+/m1/s1
InChIKeyVJUBEZPTFUQJAU-PMDFWAKSSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol?
The IUPAC name of [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol (CID 134686941) is [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol.
What is the SMILES notation for [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol?
The canonical SMILES for [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol is CCCC[C@@]1(C)[C@H](/C=C/CCCCl)[C@@H]1CO.
What is the InChIKey of [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol?
The InChIKey is VJUBEZPTFUQJAU-PMDFWAKSSA-N. The full InChI is InChI=1S/C14H25ClO/c1-3-4-9-14(2)12(13(14)11-16)8-6-5-7-10-15/h6,8,12-13,16H,3-5,7,9-11H2,1-2H3/b8-6+/t12-,13+,14+/m1/s1.
What are the key properties of [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol?
[(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol has a molecular weight of 244.81 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-2-butyl-3-[(E)-5-chloropent-1-enyl]-2-methylcyclopropyl]methanol is sourced from PubChem (CID 134686941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).