methyl 2-phenylheptanoate

C14H20O2 — CID 143443478

IUPACmethyl 2-phenylheptanoate
SMILESCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H20O2/c1-3-4-6-11-13(14(15)16-2)12-9-7-5-8-10-12/h5,7-10,13H,3-4,6,11H2,1-2H3
InChIKeyLESZCJABWCCOHA-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.52
Rot. Bonds6

About methyl 2-phenylheptanoate

methyl 2-phenylheptanoate (PubChem CID 143443478) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 2-phenylheptanoate.

Molecular Properties

Compound Namemethyl 2-phenylheptanoate
PubChem CID143443478
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl 2-phenylheptanoate
SMILESCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H20O2/c1-3-4-6-11-13(14(15)16-2)12-9-7-5-8-10-12/h5,7-10,13H,3-4,6,11H2,1-2H3
InChIKeyLESZCJABWCCOHA-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.52
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

methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
propan-2-yl 2-phenylheptanoate
CID 11075819
butyl 2-phenyltetradecanoate
CID 70564720
2-phenylheptanamide
CID 67221214
benzyl 2-phenylheptanoate
CID 175026183
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
heptyl 2-phenylhexanoate
CID 67351180
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
2-phenyloctadecanoyl chloride
CID 154195260
2-phenyloctadecanoate
CID 22742145

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylheptanoate?
The IUPAC name of methyl 2-phenylheptanoate (CID 143443478) is methyl 2-phenylheptanoate.
What is the SMILES notation for methyl 2-phenylheptanoate?
The canonical SMILES for methyl 2-phenylheptanoate is CCCCCC(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-phenylheptanoate?
The InChIKey is LESZCJABWCCOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-6-11-13(14(15)16-2)12-9-7-5-8-10-12/h5,7-10,13H,3-4,6,11H2,1-2H3.
What are the key properties of methyl 2-phenylheptanoate?
methyl 2-phenylheptanoate has a molecular weight of 220.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylheptanoate is sourced from PubChem (CID 143443478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).