benzyl 2-phenylheptanoate

C20H24O2 — CID 175026183

IUPACbenzyl 2-phenylheptanoate
SMILESCCCCCC(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O2/c1-2-3-6-15-19(18-13-9-5-10-14-18)20(21)22-16-17-11-7-4-8-12-17/h4-5,7-14,19H,2-3,6,15-16H2,1H3
InChIKeyVIUBTTBHZJADQK-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.09
Rot. Bonds8

About benzyl 2-phenylheptanoate

benzyl 2-phenylheptanoate (PubChem CID 175026183) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is benzyl 2-phenylheptanoate.

Molecular Properties

Compound Namebenzyl 2-phenylheptanoate
PubChem CID175026183
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Namebenzyl 2-phenylheptanoate
SMILESCCCCCC(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O2/c1-2-3-6-15-19(18-13-9-5-10-14-18)20(21)22-16-17-11-7-4-8-12-17/h4-5,7-14,19H,2-3,6,15-16H2,1H3
InChIKeyVIUBTTBHZJADQK-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.09
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

butyl 2-phenyltetradecanoate
CID 70564720
methyl 2-phenylheptanoate
CID 143443478
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
benzyl 2-decyldodecanoate
CID 129279401
heptyl 2-phenylhexanoate
CID 67351180
propan-2-yl 2-phenylheptanoate
CID 11075819
benzyl 2-hydroxydecanoate
CID 139390218
2-phenylheptanamide
CID 67221214
benzyl 2-propyldecanoate
CID 175305414
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
benzyl 2-butylhexanoate
CID 175287311
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644

Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenylheptanoate?
The IUPAC name of benzyl 2-phenylheptanoate (CID 175026183) is benzyl 2-phenylheptanoate.
What is the SMILES notation for benzyl 2-phenylheptanoate?
The canonical SMILES for benzyl 2-phenylheptanoate is CCCCCC(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-phenylheptanoate?
The InChIKey is VIUBTTBHZJADQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-2-3-6-15-19(18-13-9-5-10-14-18)20(21)22-16-17-11-7-4-8-12-17/h4-5,7-14,19H,2-3,6,15-16H2,1H3.
What are the key properties of benzyl 2-phenylheptanoate?
benzyl 2-phenylheptanoate has a molecular weight of 296.41 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenylheptanoate is sourced from PubChem (CID 175026183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).