heptyl 2-phenylhexanoate

C19H30O2 — CID 67351180

IUPACheptyl 2-phenylhexanoate
SMILESCCCCCCCOC(=O)C(CCCC)c1ccccc1
InChIInChI=1S/C19H30O2/c1-3-5-7-8-12-16-21-19(20)18(15-6-4-2)17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3
InChIKeySSJOCYDEOGKVOZ-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.47
Rot. Bonds11

About heptyl 2-phenylhexanoate

heptyl 2-phenylhexanoate (PubChem CID 67351180) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is heptyl 2-phenylhexanoate.

Molecular Properties

Compound Nameheptyl 2-phenylhexanoate
PubChem CID67351180
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Nameheptyl 2-phenylhexanoate
SMILESCCCCCCCOC(=O)C(CCCC)c1ccccc1
InChIInChI=1S/C19H30O2/c1-3-5-7-8-12-16-21-19(20)18(15-6-4-2)17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3
InChIKeySSJOCYDEOGKVOZ-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.47
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
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
dihexyl 2-phenylpropanedioate
CID 19931020
methyl 2-phenylheptanoate
CID 143443478
benzyl 2-phenylheptanoate
CID 175026183

Frequently Asked Questions

What is the IUPAC name of heptyl 2-phenylhexanoate?
The IUPAC name of heptyl 2-phenylhexanoate (CID 67351180) is heptyl 2-phenylhexanoate.
What is the SMILES notation for heptyl 2-phenylhexanoate?
The canonical SMILES for heptyl 2-phenylhexanoate is CCCCCCCOC(=O)C(CCCC)c1ccccc1.
What is the InChIKey of heptyl 2-phenylhexanoate?
The InChIKey is SSJOCYDEOGKVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-5-7-8-12-16-21-19(20)18(15-6-4-2)17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3.
What are the key properties of heptyl 2-phenylhexanoate?
heptyl 2-phenylhexanoate has a molecular weight of 290.45 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-phenylhexanoate is sourced from PubChem (CID 67351180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).