(2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one

C18H31ClO3 — CID 11121095

IUPAC(2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one
SMILESCC(C)[C@@H]1[C@@H](CCCCCCCl)CC(=O)[C@H]1CC(=O)CCO
InChIInChI=1S/C18H31ClO3/c1-13(2)18-14(7-5-3-4-6-9-19)11-17(22)16(18)12-15(21)8-10-20/h13-14,16,18,20H,3-12H2,1-2H3/t14-,16+,18+/m0/s1
InChIKeyGVKJOQDXEYPULC-YXJHDRRASA-N
MW330.90 g/mol
LogP3.99
Rot. Bonds11

About (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one

(2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one (PubChem CID 11121095) has the molecular formula C18H31ClO3 and a molecular weight of 330.90 g/mol. Its IUPAC name is (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one.

Molecular Properties

Compound Name(2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one
PubChem CID11121095
Molecular FormulaC18H31ClO3
Molecular Weight330.90 g/mol
Exact Mass330.20
IUPAC Name(2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one
SMILESCC(C)[C@@H]1[C@@H](CCCCCCCl)CC(=O)[C@H]1CC(=O)CCO
InChIInChI=1S/C18H31ClO3/c1-13(2)18-14(7-5-3-4-6-9-19)11-17(22)16(18)12-15(21)8-10-20/h13-14,16,18,20H,3-12H2,1-2H3/t14-,16+,18+/m0/s1
InChIKeyGVKJOQDXEYPULC-YXJHDRRASA-N
XLogP3.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one?
The IUPAC name of (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one (CID 11121095) is (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one.
What is the SMILES notation for (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one?
The canonical SMILES for (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one is CC(C)[C@@H]1[C@@H](CCCCCCCl)CC(=O)[C@H]1CC(=O)CCO.
What is the InChIKey of (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one?
The InChIKey is GVKJOQDXEYPULC-YXJHDRRASA-N. The full InChI is InChI=1S/C18H31ClO3/c1-13(2)18-14(7-5-3-4-6-9-19)11-17(22)16(18)12-15(21)8-10-20/h13-14,16,18,20H,3-12H2,1-2H3/t14-,16+,18+/m0/s1.
What are the key properties of (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one?
(2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one has a molecular weight of 330.90 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(6-chlorohexyl)-2-(4-hydroxy-2-oxobutyl)-3-propan-2-ylcyclopentan-1-one is sourced from PubChem (CID 11121095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).