3-methylidenecyclobutane-1-carboxylic acid

C6H8O2 — CID 27475

IUPAC3-methylidenecyclobutane-1-carboxylic acid
SMILESC=C1CC(C(=O)O)C1
InChIInChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8)
InChIKeyNNKLICLIBKMDOY-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.04
Rot. Bonds1

About 3-methylidenecyclobutane-1-carboxylic acid

3-methylidenecyclobutane-1-carboxylic acid (PubChem CID 27475) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methylidenecyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-methylidenecyclobutane-1-carboxylic acid
PubChem CID27475
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-methylidenecyclobutane-1-carboxylic acid
SMILESC=C1CC(C(=O)O)C1
InChIInChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8)
InChIKeyNNKLICLIBKMDOY-UHFFFAOYSA-N
XLogP1.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.04
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-Methylenecyclopropaneacetic acid
CID 10214381
4-Methylpent-4-enoic acid
CID 5282648
3-Isopropyl-3-butenoic acid
CID 443528
Methyl 3-methylenecyclobutanecarboxylate
CID 11051654
2,4-Dimethylpent-4-enoic acid
CID 12216735
(2S)-2,4-Dimethyl-4-pentenoic acid
CID 25058579
(2R)-2,4-dimethylpent-4-enoic acid
CID 59093560
1-Methyl-3-methylidenecyclobutane-1-carboxylic acid
CID 20614517
2-(3-Methylidenecyclobutyl)acetic acid
CID 21122278
2-Methylene-cyclobutanecarboxylic acid
CID 20096148
3,4-Dimethylpent-4-enoic acid
CID 13130359
(3R)-3,4-dimethylpent-4-enoic acid
CID 55299638

Frequently Asked Questions

What is the IUPAC name of 3-methylidenecyclobutane-1-carboxylic acid?
The IUPAC name of 3-methylidenecyclobutane-1-carboxylic acid (CID 27475) is 3-methylidenecyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-methylidenecyclobutane-1-carboxylic acid?
The canonical SMILES for 3-methylidenecyclobutane-1-carboxylic acid is C=C1CC(C(=O)O)C1.
What is the InChIKey of 3-methylidenecyclobutane-1-carboxylic acid?
The InChIKey is NNKLICLIBKMDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8).
What are the key properties of 3-methylidenecyclobutane-1-carboxylic acid?
3-methylidenecyclobutane-1-carboxylic acid has a molecular weight of 112.13 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenecyclobutane-1-carboxylic acid is sourced from PubChem (CID 27475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).