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

C26H43Cl3O4 — CID 161098059

IUPACbis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
SMILESCC(=O)C(C/C=C/Cl)C(C)C.CC(=O)C(C/C=C/Cl)C(C)C.CC(C)C(C/C=C/Cl)C(=O)O
InChIInChI=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+
InChIKeyUIBCBOOWNUUDCE-WLGZIUCFSA-N
MW525.99 g/mol
LogP8.47
Rot. Bonds12

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

bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid (PubChem CID 161098059) has the molecular formula C26H43Cl3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Namebis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
PubChem CID161098059
Molecular FormulaC26H43Cl3O4
Molecular Weight525.99 g/mol
Exact Mass524.22
IUPAC Namebis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
SMILESCC(=O)C(C/C=C/Cl)C(C)C.CC(=O)C(C/C=C/Cl)C(C)C.CC(C)C(C/C=C/Cl)C(=O)O
InChIInChI=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+
InChIKeyUIBCBOOWNUUDCE-WLGZIUCFSA-N
XLogP8.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 11513844
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride
CID 91998874
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine
CID 88545061
prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate
CID 87471374
(2S)-5-chloro-N,N-dimethyl-2-propan-2-ylpent-4-enamide
CID 57377208
(E)-5-chloro-2-methylpent-4-enoic acid
CID 107900872
5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369
4,5-dichloro-2-propan-2-ylpent-4-enoic acid
CID 54162996
(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid
CID 19868255
(E,2S,7S)-2,7-di(propan-2-yl)oct-4-enediamide
CID 88590733
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807

Frequently Asked Questions

What is the IUPAC name of bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid (CID 161098059) is bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid is CC(=O)C(C/C=C/Cl)C(C)C.CC(=O)C(C/C=C/Cl)C(C)C.CC(C)C(C/C=C/Cl)C(=O)O.
What is the InChIKey of bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid?
The InChIKey is UIBCBOOWNUUDCE-WLGZIUCFSA-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+.
What are the key properties of bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid?
bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-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 bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 161098059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).