propan-2-yl 2-phenylheptanoate

C16H24O2 — CID 11075819

IUPACpropan-2-yl 2-phenylheptanoate
SMILESCCCCCC(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-4-5-7-12-15(16(17)18-13(2)3)14-10-8-6-9-11-14/h6,8-11,13,15H,4-5,7,12H2,1-3H3
InChIKeySHCWKFMYRGIAAI-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.30
Rot. Bonds7

About propan-2-yl 2-phenylheptanoate

propan-2-yl 2-phenylheptanoate (PubChem CID 11075819) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is propan-2-yl 2-phenylheptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-phenylheptanoate
PubChem CID11075819
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namepropan-2-yl 2-phenylheptanoate
SMILESCCCCCC(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-4-5-7-12-15(16(17)18-13(2)3)14-10-8-6-9-11-14/h6,8-11,13,15H,4-5,7,12H2,1-3H3
InChIKeySHCWKFMYRGIAAI-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
methyl 2-phenylheptanoate
CID 143443478
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
propan-2-yl 4-hydroxy-2-phenylbutanoate
CID 145423942
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
butyl 2-phenyltetradecanoate
CID 70564720
2-phenylheptanamide
CID 67221214
benzyl 2-phenylheptanoate
CID 175026183
heptyl 2-phenylhexanoate
CID 67351180
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
methyl 2-methylidene-3-phenyldecanoate
CID 54497429

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-phenylheptanoate?
The IUPAC name of propan-2-yl 2-phenylheptanoate (CID 11075819) is propan-2-yl 2-phenylheptanoate.
What is the SMILES notation for propan-2-yl 2-phenylheptanoate?
The canonical SMILES for propan-2-yl 2-phenylheptanoate is CCCCCC(C(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl 2-phenylheptanoate?
The InChIKey is SHCWKFMYRGIAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17)18-13(2)3)14-10-8-6-9-11-14/h6,8-11,13,15H,4-5,7,12H2,1-3H3.
What are the key properties of propan-2-yl 2-phenylheptanoate?
propan-2-yl 2-phenylheptanoate has a molecular weight of 248.37 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-phenylheptanoate is sourced from PubChem (CID 11075819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).