3-[(1R)-1-carboxypropoxy]benzoic acid

C11H12O5 — CID 73424719

IUPAC3-[(1R)-1-carboxypropoxy]benzoic acid
SMILESCC[C@@H](Oc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C11H12O5/c1-2-9(11(14)15)16-8-5-3-4-7(6-8)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyCKIVNPJBBIDRHO-SECBINFHSA-N
MW224.21 g/mol
LogP1.63
Rot. Bonds5

About 3-[(1R)-1-carboxypropoxy]benzoic acid

3-[(1R)-1-carboxypropoxy]benzoic acid (PubChem CID 73424719) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-[(1R)-1-carboxypropoxy]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-carboxypropoxy]benzoic acid
PubChem CID73424719
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-[(1R)-1-carboxypropoxy]benzoic acid
SMILESCC[C@@H](Oc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C11H12O5/c1-2-9(11(14)15)16-8-5-3-4-7(6-8)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyCKIVNPJBBIDRHO-SECBINFHSA-N
XLogP1.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenoxy)butanoic acid
CID 4778922
2-(3-dodecoxycarbonylphenoxy)butanoic acid
CID 20559615
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
2-pyridin-3-yloxybutanoic acid
CID 18796174
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
decanedioic acid;2-phenoxybutanoic acid
CID 69302201
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-carboxypropoxy]benzoic acid?
The IUPAC name of 3-[(1R)-1-carboxypropoxy]benzoic acid (CID 73424719) is 3-[(1R)-1-carboxypropoxy]benzoic acid.
What is the SMILES notation for 3-[(1R)-1-carboxypropoxy]benzoic acid?
The canonical SMILES for 3-[(1R)-1-carboxypropoxy]benzoic acid is CC[C@@H](Oc1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-[(1R)-1-carboxypropoxy]benzoic acid?
The InChIKey is CKIVNPJBBIDRHO-SECBINFHSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-9(11(14)15)16-8-5-3-4-7(6-8)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-carboxypropoxy]benzoic acid?
3-[(1R)-1-carboxypropoxy]benzoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-carboxypropoxy]benzoic acid is sourced from PubChem (CID 73424719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).