(3-formylphenyl) 5-hydroxypentanoate

C12H14O4 — CID 87707014

IUPAC(3-formylphenyl) 5-hydroxypentanoate
SMILESO=Cc1cccc(OC(=O)CCCCO)c1
InChIInChI=1S/C12H14O4/c13-7-2-1-6-12(15)16-11-5-3-4-10(8-11)9-14/h3-5,8-9,13H,1-2,6-7H2
InChIKeyXZWSZZZLKRZIBQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.57
Rot. Bonds6

About (3-formylphenyl) 5-hydroxypentanoate

(3-formylphenyl) 5-hydroxypentanoate (PubChem CID 87707014) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3-formylphenyl) 5-hydroxypentanoate.

Molecular Properties

Compound Name(3-formylphenyl) 5-hydroxypentanoate
PubChem CID87707014
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3-formylphenyl) 5-hydroxypentanoate
SMILESO=Cc1cccc(OC(=O)CCCCO)c1
InChIInChI=1S/C12H14O4/c13-7-2-1-6-12(15)16-11-5-3-4-10(8-11)9-14/h3-5,8-9,13H,1-2,6-7H2
InChIKeyXZWSZZZLKRZIBQ-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-formylphenyl) 3-chloropropanoate
CID 87706674
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid
CID 87706948
(3-formylphenyl) 2-methoxyacetate
CID 39199878
bis(3-formylphenyl) oxalate
CID 10968521
(3-formylphenyl) 2-(4-fluorophenyl)acetate
CID 39199738
bis(3-fluorophenyl) hexanedioate
CID 91704929
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(2-formylphenyl) 5-hydroxypentanoate
CID 87706560
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
bis(3-methylphenyl) pentanedioate
CID 70246036
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 5-hydroxypentanoate?
The IUPAC name of (3-formylphenyl) 5-hydroxypentanoate (CID 87707014) is (3-formylphenyl) 5-hydroxypentanoate.
What is the SMILES notation for (3-formylphenyl) 5-hydroxypentanoate?
The canonical SMILES for (3-formylphenyl) 5-hydroxypentanoate is O=Cc1cccc(OC(=O)CCCCO)c1.
What is the InChIKey of (3-formylphenyl) 5-hydroxypentanoate?
The InChIKey is XZWSZZZLKRZIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-7-2-1-6-12(15)16-11-5-3-4-10(8-11)9-14/h3-5,8-9,13H,1-2,6-7H2.
What are the key properties of (3-formylphenyl) 5-hydroxypentanoate?
(3-formylphenyl) 5-hydroxypentanoate has a molecular weight of 222.24 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 5-hydroxypentanoate is sourced from PubChem (CID 87707014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).