4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid

C12H18O2 — CID 67505774

IUPAC4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid
SMILESCC1CCC(CC=CC(=O)O)C12CC2
InChIInChI=1S/C12H18O2/c1-9-5-6-10(12(9)7-8-12)3-2-4-11(13)14/h2,4,9-10H,3,5-8H2,1H3,(H,13,14)
InChIKeyFSYYIWKNWSLCDN-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds3

About 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid

4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid (PubChem CID 67505774) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid
PubChem CID67505774
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid
SMILESCC1CCC(CC=CC(=O)O)C12CC2
InChIInChI=1S/C12H18O2/c1-9-5-6-10(12(9)7-8-12)3-2-4-11(13)14/h2,4,9-10H,3,5-8H2,1H3,(H,13,14)
InChIKeyFSYYIWKNWSLCDN-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.84
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 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid?
The IUPAC name of 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid (CID 67505774) is 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid is CC1CCC(CC=CC(=O)O)C12CC2.
What is the InChIKey of 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid?
The InChIKey is FSYYIWKNWSLCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-6-10(12(9)7-8-12)3-2-4-11(13)14/h2,4,9-10H,3,5-8H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid?
4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylspiro[2.4]heptan-7-yl)but-2-enoic acid is sourced from PubChem (CID 67505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).