2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid

C12H20O2 — CID 123754609

IUPAC2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid
SMILESCCC(CC(C)C1C=CC1C)C(=O)O
InChIInChI=1S/C12H20O2/c1-4-10(12(13)14)7-9(3)11-6-5-8(11)2/h5-6,8-11H,4,7H2,1-3H3,(H,13,14)
InChIKeyWDULZQXYOFIWAW-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.95
Rot. Bonds5

About 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid

2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid (PubChem CID 123754609) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid
PubChem CID123754609
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid
SMILESCCC(CC(C)C1C=CC1C)C(=O)O
InChIInChI=1S/C12H20O2/c1-4-10(12(13)14)7-9(3)11-6-5-8(11)2/h5-6,8-11H,4,7H2,1-3H3,(H,13,14)
InChIKeyWDULZQXYOFIWAW-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-fluoropentanoic acid
CID 142907671
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
2-ethyl-4,6-dimethylheptanedioic acid
CID 156625927
2,5-diethyl-3-methylhexanedioic acid
CID 173451438
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
4-carbamoyl-6-carboxy-2-methyloctanoate
CID 176624097
4-acetamido-2-ethylpentanoic acid
CID 172972827

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid?
The IUPAC name of 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid (CID 123754609) is 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid.
What is the SMILES notation for 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid?
The canonical SMILES for 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid is CCC(CC(C)C1C=CC1C)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid?
The InChIKey is WDULZQXYOFIWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-10(12(13)14)7-9(3)11-6-5-8(11)2/h5-6,8-11H,4,7H2,1-3H3,(H,13,14).
What are the key properties of 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid?
2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid has a molecular weight of 196.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylcyclobut-2-en-1-yl)pentanoic acid is sourced from PubChem (CID 123754609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).