(2-formylphenyl) 5-hydroxypentanoate

C12H14O4 — CID 87706560

IUPAC(2-formylphenyl) 5-hydroxypentanoate
SMILESO=Cc1ccccc1OC(=O)CCCCO
InChIInChI=1S/C12H14O4/c13-8-4-3-7-12(15)16-11-6-2-1-5-10(11)9-14/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyHGXORHOMZARWPT-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.57
Rot. Bonds6

About (2-formylphenyl) 5-hydroxypentanoate

(2-formylphenyl) 5-hydroxypentanoate (PubChem CID 87706560) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2-formylphenyl) 5-hydroxypentanoate.

Molecular Properties

Compound Name(2-formylphenyl) 5-hydroxypentanoate
PubChem CID87706560
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2-formylphenyl) 5-hydroxypentanoate
SMILESO=Cc1ccccc1OC(=O)CCCCO
InChIInChI=1S/C12H14O4/c13-8-4-3-7-12(15)16-11-6-2-1-5-10(11)9-14/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyHGXORHOMZARWPT-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

(2-formylphenyl) hept-6-enoate
CID 87432029
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate
CID 87707207
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
(2-formylphenyl) but-3-enoate
CID 24823455
dinaphthalen-1-yl dodecanedioate
CID 14512922
(3-formylphenyl) 5-hydroxypentanoate
CID 87707014
bis(2-fluorophenyl) hexanedioate
CID 91704928
(2-formylphenyl) 3-methylpentanoate
CID 145320755
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 5-hydroxypentanoate?
The IUPAC name of (2-formylphenyl) 5-hydroxypentanoate (CID 87706560) is (2-formylphenyl) 5-hydroxypentanoate.
What is the SMILES notation for (2-formylphenyl) 5-hydroxypentanoate?
The canonical SMILES for (2-formylphenyl) 5-hydroxypentanoate is O=Cc1ccccc1OC(=O)CCCCO.
What is the InChIKey of (2-formylphenyl) 5-hydroxypentanoate?
The InChIKey is HGXORHOMZARWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-8-4-3-7-12(15)16-11-6-2-1-5-10(11)9-14/h1-2,5-6,9,13H,3-4,7-8H2.
What are the key properties of (2-formylphenyl) 5-hydroxypentanoate?
(2-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 (2-formylphenyl) 5-hydroxypentanoate is sourced from PubChem (CID 87706560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).