5-methyl-3-(2-methylpropyl)hex-2-enoic acid

C11H20O2 — CID 21434156

IUPAC5-methyl-3-(2-methylpropyl)hex-2-enoic acid
SMILESCC(C)CC(=CC(=O)O)CC(C)C
InChIInChI=1S/C11H20O2/c1-8(2)5-10(6-9(3)4)7-11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyBUJKJNVLCKZOAY-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.09
Rot. Bonds5

About 5-methyl-3-(2-methylpropyl)hex-2-enoic acid

5-methyl-3-(2-methylpropyl)hex-2-enoic acid (PubChem CID 21434156) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropyl)hex-2-enoic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropyl)hex-2-enoic acid
PubChem CID21434156
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5-methyl-3-(2-methylpropyl)hex-2-enoic acid
SMILESCC(C)CC(=CC(=O)O)CC(C)C
InChIInChI=1S/C11H20O2/c1-8(2)5-10(6-9(3)4)7-11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyBUJKJNVLCKZOAY-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylpropyl)hex-2-enoic acid?
The IUPAC name of 5-methyl-3-(2-methylpropyl)hex-2-enoic acid (CID 21434156) is 5-methyl-3-(2-methylpropyl)hex-2-enoic acid.
What is the SMILES notation for 5-methyl-3-(2-methylpropyl)hex-2-enoic acid?
The canonical SMILES for 5-methyl-3-(2-methylpropyl)hex-2-enoic acid is CC(C)CC(=CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-(2-methylpropyl)hex-2-enoic acid?
The InChIKey is BUJKJNVLCKZOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)5-10(6-9(3)4)7-11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 5-methyl-3-(2-methylpropyl)hex-2-enoic acid?
5-methyl-3-(2-methylpropyl)hex-2-enoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropyl)hex-2-enoic acid is sourced from PubChem (CID 21434156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).