2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid

C13H20O3 — CID 89484087

IUPAC2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESCC(C)(C)C[C@H]1C=CC(OCC(=O)O)=CC1
InChIInChI=1S/C13H20O3/c1-13(2,3)8-10-4-6-11(7-5-10)16-9-12(14)15/h4,6-7,10H,5,8-9H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeySRURVKNDNBTYQQ-JTQLQIEISA-N
MW224.30 g/mol
LogP2.98
Rot. Bonds4

About 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid

2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid (PubChem CID 89484087) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid
PubChem CID89484087
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESCC(C)(C)C[C@H]1C=CC(OCC(=O)O)=CC1
InChIInChI=1S/C13H20O3/c1-13(2,3)8-10-4-6-11(7-5-10)16-9-12(14)15/h4,6-7,10H,5,8-9H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeySRURVKNDNBTYQQ-JTQLQIEISA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid (CID 89484087) is 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid is CC(C)(C)C[C@H]1C=CC(OCC(=O)O)=CC1.
What is the InChIKey of 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The InChIKey is SRURVKNDNBTYQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2,3)8-10-4-6-11(7-5-10)16-9-12(14)15/h4,6-7,10H,5,8-9H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 89484087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).