2-phenoxycarbonylpentanoic acid

C12H14O4 — CID 54073131

IUPAC2-phenoxycarbonylpentanoic acid
SMILESCCCC(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-6-10(11(13)14)12(15)16-9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,14)
InChIKeyMHWDWUUEPGHUKE-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.09
Rot. Bonds5

About 2-phenoxycarbonylpentanoic acid

2-phenoxycarbonylpentanoic acid (PubChem CID 54073131) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-phenoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-phenoxycarbonylpentanoic acid
PubChem CID54073131
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-phenoxycarbonylpentanoic acid
SMILESCCCC(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-6-10(11(13)14)12(15)16-9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,14)
InChIKeyMHWDWUUEPGHUKE-UHFFFAOYSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-hydroxypentanoate
CID 141237122
phenyl 2-ethylhexanoate
CID 11106897
phenyl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647453
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
butane;phenyl carbamate
CID 145076324
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
2-(1H-indol-5-yloxycarbonyl)pentanoic acid
CID 130275684
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
diphenyl 2-(3-phenylpropyl)propanedioate
CID 141391929
phenyl 2-tert-butylhexanoate
CID 67352246
phenyl 2-ethyl-3-hydroxyheptanoate
CID 10106163

Frequently Asked Questions

What is the IUPAC name of 2-phenoxycarbonylpentanoic acid?
The IUPAC name of 2-phenoxycarbonylpentanoic acid (CID 54073131) is 2-phenoxycarbonylpentanoic acid.
What is the SMILES notation for 2-phenoxycarbonylpentanoic acid?
The canonical SMILES for 2-phenoxycarbonylpentanoic acid is CCCC(C(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of 2-phenoxycarbonylpentanoic acid?
The InChIKey is MHWDWUUEPGHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-6-10(11(13)14)12(15)16-9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,14).
What are the key properties of 2-phenoxycarbonylpentanoic acid?
2-phenoxycarbonylpentanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxycarbonylpentanoic acid is sourced from PubChem (CID 54073131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).