2-(1-butoxycarbonylcyclopentyl)acetic acid

C12H20O4 — CID 70820633

IUPAC2-(1-butoxycarbonylcyclopentyl)acetic acid
SMILESCCCCOC(=O)C1(CC(=O)O)CCCC1
InChIInChI=1S/C12H20O4/c1-2-3-8-16-11(15)12(9-10(13)14)6-4-5-7-12/h2-9H2,1H3,(H,13,14)
InChIKeyQDUNWWWTSIQYPQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.36
Rot. Bonds6

About 2-(1-butoxycarbonylcyclopentyl)acetic acid

2-(1-butoxycarbonylcyclopentyl)acetic acid (PubChem CID 70820633) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(1-butoxycarbonylcyclopentyl)acetic acid.

Molecular Properties

Compound Name2-(1-butoxycarbonylcyclopentyl)acetic acid
PubChem CID70820633
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(1-butoxycarbonylcyclopentyl)acetic acid
SMILESCCCCOC(=O)C1(CC(=O)O)CCCC1
InChIInChI=1S/C12H20O4/c1-2-3-8-16-11(15)12(9-10(13)14)6-4-5-7-12/h2-9H2,1H3,(H,13,14)
InChIKeyQDUNWWWTSIQYPQ-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxycarbonylcyclopentyl)acetic acid?
The IUPAC name of 2-(1-butoxycarbonylcyclopentyl)acetic acid (CID 70820633) is 2-(1-butoxycarbonylcyclopentyl)acetic acid.
What is the SMILES notation for 2-(1-butoxycarbonylcyclopentyl)acetic acid?
The canonical SMILES for 2-(1-butoxycarbonylcyclopentyl)acetic acid is CCCCOC(=O)C1(CC(=O)O)CCCC1.
What is the InChIKey of 2-(1-butoxycarbonylcyclopentyl)acetic acid?
The InChIKey is QDUNWWWTSIQYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-8-16-11(15)12(9-10(13)14)6-4-5-7-12/h2-9H2,1H3,(H,13,14).
What are the key properties of 2-(1-butoxycarbonylcyclopentyl)acetic acid?
2-(1-butoxycarbonylcyclopentyl)acetic acid has a molecular weight of 228.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butoxycarbonylcyclopentyl)acetic acid is sourced from PubChem (CID 70820633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).