tert-butyl 7-hydroxy-3-phenylheptanoate

C17H26O3 — CID 134860655

IUPACtert-butyl 7-hydroxy-3-phenylheptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCO)c1ccccc1
InChIInChI=1S/C17H26O3/c1-17(2,3)20-16(19)13-15(11-7-8-12-18)14-9-5-4-6-10-14/h4-6,9-10,15,18H,7-8,11-13H2,1-3H3
InChIKeyCMTLECONBMPHLI-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl 7-hydroxy-3-phenylheptanoate

tert-butyl 7-hydroxy-3-phenylheptanoate (PubChem CID 134860655) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-3-phenylheptanoate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-3-phenylheptanoate
PubChem CID134860655
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nametert-butyl 7-hydroxy-3-phenylheptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCO)c1ccccc1
InChIInChI=1S/C17H26O3/c1-17(2,3)20-16(19)13-15(11-7-8-12-18)14-9-5-4-6-10-14/h4-6,9-10,15,18H,7-8,11-13H2,1-3H3
InChIKeyCMTLECONBMPHLI-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Phenylbutyric Acid
CID 4775
2-Phenylpropionic acid
CID 10296
Seratrodast
CID 2449
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl octanoate
CID 229888
Benzenepentanoic acid
CID 16757
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-3-phenylheptanoate?
The IUPAC name of tert-butyl 7-hydroxy-3-phenylheptanoate (CID 134860655) is tert-butyl 7-hydroxy-3-phenylheptanoate.
What is the SMILES notation for tert-butyl 7-hydroxy-3-phenylheptanoate?
The canonical SMILES for tert-butyl 7-hydroxy-3-phenylheptanoate is CC(C)(C)OC(=O)CC(CCCCO)c1ccccc1.
What is the InChIKey of tert-butyl 7-hydroxy-3-phenylheptanoate?
The InChIKey is CMTLECONBMPHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-17(2,3)20-16(19)13-15(11-7-8-12-18)14-9-5-4-6-10-14/h4-6,9-10,15,18H,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl 7-hydroxy-3-phenylheptanoate?
tert-butyl 7-hydroxy-3-phenylheptanoate has a molecular weight of 278.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-3-phenylheptanoate is sourced from PubChem (CID 134860655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).