(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid

C26H43Cl3O4 — CID 161098058

About (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid

(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid (PubChem CID 161098058) has the molecular formula C26H43Cl3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

• Compound Name: (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
• PubChem CID: 161098058
• Molecular Formula: C26H43Cl3O4
• Molecular Weight: 525.99 g/mol
• Exact Mass: 524.22
• IUPAC Name: (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
• SMILES: CC(=O)C(C/C=C/Cl)C(C)C.CC(=O)[C@@H](C/C=C/Cl)C(C)C.CC(C)C(C/C=C/Cl)C(=O)O
• InChI: InChI=1S/2C9H15ClO.C8H13ClO2/c2*1-7(2)9(8(3)11)5-4-6-10;1-6(2)7(8(10)11)4-3-5-9/h2*4,6-7,9H,5H2,1-3H3;3,5-7H,4H2,1-2H3,(H,10,11)/b2*6-4+;5-3+/t9-;;/m0../s1
• InChIKey: UIBCBOOWNUUDCE-VBUAMGAMSA-N
• XLogP: 8.47
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid?

The IUPAC name of (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid (CID 161098058) is (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid.

What is the SMILES notation for (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid?

The canonical SMILES for (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid is CC(=O)C(C/C=C/Cl)C(C)C.CC(=O)[C@@H](C/C=C/Cl)C(C)C.CC(C)C(C/C=C/Cl)C(=O)O.

What is the InChIKey of (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid?

The InChIKey is UIBCBOOWNUUDCE-VBUAMGAMSA-N. The full InChI is InChI=1S/2C9H15ClO.C8H13ClO2/c2*1-7(2)9(8(3)11)5-4-6-10;1-6(2)7(8(10)11)4-3-5-9/h2*4,6-7,9H,5H2,1-3H3;3,5-7H,4H2,1-2H3,(H,10,11)/b2*6-4+;5-3+/t9-;;/m0../s1.

What are the key properties of (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid?

(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid has a molecular weight of 525.99 g/mol, XLogP of 8.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 161098058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).