phenyl 3-hydroxyheptanoate

C13H18O3 — CID 174418768

IUPACphenyl 3-hydroxyheptanoate
SMILESCCCCC(O)CC(=O)Oc1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-11(14)10-13(15)16-12-8-5-4-6-9-12/h4-6,8-9,11,14H,2-3,7,10H2,1H3
InChIKeyQQWRZRACJZSTRU-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.53
Rot. Bonds6

About phenyl 3-hydroxyheptanoate

phenyl 3-hydroxyheptanoate (PubChem CID 174418768) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is phenyl 3-hydroxyheptanoate.

Molecular Properties

Compound Namephenyl 3-hydroxyheptanoate
PubChem CID174418768
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namephenyl 3-hydroxyheptanoate
SMILESCCCCC(O)CC(=O)Oc1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-11(14)10-13(15)16-12-8-5-4-6-9-12/h4-6,8-9,11,14H,2-3,7,10H2,1H3
InChIKeyQQWRZRACJZSTRU-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 3-hydroxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl 4-hydroxyoctanoate
CID 174869154
phenyl 3-methylundecanoate
CID 175110466
phenyl 3-ethylpentadecanoate
CID 70007424
[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium
CID 171381217
phenyl 3-hydroxybutanoate
CID 15128113
phenyl 2-ethyl-3-hydroxyheptanoate
CID 10106163
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxyheptanoate?
The IUPAC name of phenyl 3-hydroxyheptanoate (CID 174418768) is phenyl 3-hydroxyheptanoate.
What is the SMILES notation for phenyl 3-hydroxyheptanoate?
The canonical SMILES for phenyl 3-hydroxyheptanoate is CCCCC(O)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-hydroxyheptanoate?
The InChIKey is QQWRZRACJZSTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-7-11(14)10-13(15)16-12-8-5-4-6-9-12/h4-6,8-9,11,14H,2-3,7,10H2,1H3.
What are the key properties of phenyl 3-hydroxyheptanoate?
phenyl 3-hydroxyheptanoate has a molecular weight of 222.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxyheptanoate is sourced from PubChem (CID 174418768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).