3-hexyl-2-methylcyclobutene-1-carboxylic acid

C12H20O2 — CID 22131475

IUPAC3-hexyl-2-methylcyclobutene-1-carboxylic acid
SMILESCCCCCCC1CC(C(=O)O)=C1C
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10-8-11(9(10)2)12(13)14/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyLKVCSLMBLJKLQC-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.38
Rot. Bonds6

About 3-hexyl-2-methylcyclobutene-1-carboxylic acid

3-hexyl-2-methylcyclobutene-1-carboxylic acid (PubChem CID 22131475) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-hexyl-2-methylcyclobutene-1-carboxylic acid.

Molecular Properties

Compound Name3-hexyl-2-methylcyclobutene-1-carboxylic acid
PubChem CID22131475
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-hexyl-2-methylcyclobutene-1-carboxylic acid
SMILESCCCCCCC1CC(C(=O)O)=C1C
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10-8-11(9(10)2)12(13)14/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyLKVCSLMBLJKLQC-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
CID 11075996
2-pentadecylcyclopropan-1-one
CID 70874004
1-heptyl-2-methylidenecyclopropane
CID 173435427
3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid
CID 154271469
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
2-nonylcyclododecan-1-one
CID 14296722
decane;propanoic acid
CID 158826686
2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid
CID 88754204
(4R)-4-hexylcyclopentane-1,3-dione
CID 162980596
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
(3R)-3-hexyloxolane-2,5-dione
CID 3084893

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-methylcyclobutene-1-carboxylic acid?
The IUPAC name of 3-hexyl-2-methylcyclobutene-1-carboxylic acid (CID 22131475) is 3-hexyl-2-methylcyclobutene-1-carboxylic acid.
What is the SMILES notation for 3-hexyl-2-methylcyclobutene-1-carboxylic acid?
The canonical SMILES for 3-hexyl-2-methylcyclobutene-1-carboxylic acid is CCCCCCC1CC(C(=O)O)=C1C.
What is the InChIKey of 3-hexyl-2-methylcyclobutene-1-carboxylic acid?
The InChIKey is LKVCSLMBLJKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-7-10-8-11(9(10)2)12(13)14/h10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-hexyl-2-methylcyclobutene-1-carboxylic acid?
3-hexyl-2-methylcyclobutene-1-carboxylic acid has a molecular weight of 196.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-methylcyclobutene-1-carboxylic acid is sourced from PubChem (CID 22131475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).