3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid

C13H22O2 — CID 121364182

IUPAC3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCC1)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-9(12(14)15)11(13(2,3)4)10-7-5-6-8-10/h10H,5-8H2,1-4H3,(H,14,15)
InChIKeyLARXPGMBCYVOSH-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds2

About 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid

3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid (PubChem CID 121364182) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid
PubChem CID121364182
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCC1)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-9(12(14)15)11(13(2,3)4)10-7-5-6-8-10/h10H,5-8H2,1-4H3,(H,14,15)
InChIKeyLARXPGMBCYVOSH-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
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 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid?
The IUPAC name of 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid (CID 121364182) is 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid.
What is the SMILES notation for 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid?
The canonical SMILES for 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid is CC(C(=O)O)=C(C1CCCC1)C(C)(C)C.
What is the InChIKey of 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid?
The InChIKey is LARXPGMBCYVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(12(14)15)11(13(2,3)4)10-7-5-6-8-10/h10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid?
3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2,4,4-trimethylpent-2-enoic acid is sourced from PubChem (CID 121364182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).