2-chloro-6,8,8-trimethylnon-2-enoic acid

C12H21ClO2 — CID 163795031

IUPAC2-chloro-6,8,8-trimethylnon-2-enoic acid
SMILESCC(CCC=C(Cl)C(=O)O)CC(C)(C)C
InChIInChI=1S/C12H21ClO2/c1-9(8-12(2,3)4)6-5-7-10(13)11(14)15/h7,9H,5-6,8H2,1-4H3,(H,14,15)
InChIKeyNAAQCOBYDKKGJV-UHFFFAOYSA-N
MW232.75 g/mol
LogP4.05
Rot. Bonds5

About 2-chloro-6,8,8-trimethylnon-2-enoic acid

2-chloro-6,8,8-trimethylnon-2-enoic acid (PubChem CID 163795031) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is 2-chloro-6,8,8-trimethylnon-2-enoic acid.

Molecular Properties

Compound Name2-chloro-6,8,8-trimethylnon-2-enoic acid
PubChem CID163795031
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name2-chloro-6,8,8-trimethylnon-2-enoic acid
SMILESCC(CCC=C(Cl)C(=O)O)CC(C)(C)C
InChIInChI=1S/C12H21ClO2/c1-9(8-12(2,3)4)6-5-7-10(13)11(14)15/h7,9H,5-6,8H2,1-4H3,(H,14,15)
InChIKeyNAAQCOBYDKKGJV-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-chloro-3-cyclohexylprop-2-enoic acid
CID 87817392
(E)-4,4,6-trimethyldodec-2-enoic acid
CID 20443165
4,4,6-Trimethyldodec-2-enoic acid
CID 54345168
4,4,5-Trimethylnon-2-enoic acid
CID 54352664
4-Ethyl-4-methyloct-2-enoic acid
CID 87928724
4,4-Diethyloct-2-enoic acid
CID 87994027
4,4-Diethylnon-2-enoic acid
CID 87994725
4,4-Dimethylnon-2-enoic acid
CID 87995075
4-Ethyl-4-methylnon-2-enoic acid
CID 87995110
5,8-Dimethyl-5-propylnon-2-enoic acid
CID 123496986
2-Chloro-3-cyclohexylprop-2-enoic acid
CID 130738064
(E)-4-butyl-4-methyldec-2-enoic acid
CID 137551114

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,8,8-trimethylnon-2-enoic acid?
The IUPAC name of 2-chloro-6,8,8-trimethylnon-2-enoic acid (CID 163795031) is 2-chloro-6,8,8-trimethylnon-2-enoic acid.
What is the SMILES notation for 2-chloro-6,8,8-trimethylnon-2-enoic acid?
The canonical SMILES for 2-chloro-6,8,8-trimethylnon-2-enoic acid is CC(CCC=C(Cl)C(=O)O)CC(C)(C)C.
What is the InChIKey of 2-chloro-6,8,8-trimethylnon-2-enoic acid?
The InChIKey is NAAQCOBYDKKGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-9(8-12(2,3)4)6-5-7-10(13)11(14)15/h7,9H,5-6,8H2,1-4H3,(H,14,15).
What are the key properties of 2-chloro-6,8,8-trimethylnon-2-enoic acid?
2-chloro-6,8,8-trimethylnon-2-enoic acid has a molecular weight of 232.75 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,8,8-trimethylnon-2-enoic acid is sourced from PubChem (CID 163795031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).