5-phenylhexyl hexanoate

C18H28O2 — CID 101292580

IUPAC5-phenylhexyl hexanoate
SMILESCCCCCC(=O)OCCCCC(C)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-6-14-18(19)20-15-10-9-11-16(2)17-12-7-5-8-13-17/h5,7-8,12-13,16H,3-4,6,9-11,14-15H2,1-2H3
InChIKeySNGUYIKPPDBMMK-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.08
Rot. Bonds10

About 5-phenylhexyl hexanoate

5-phenylhexyl hexanoate (PubChem CID 101292580) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-phenylhexyl hexanoate.

Molecular Properties

Compound Name5-phenylhexyl hexanoate
PubChem CID101292580
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-phenylhexyl hexanoate
SMILESCCCCCC(=O)OCCCCC(C)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-6-14-18(19)20-15-10-9-11-16(2)17-12-7-5-8-13-17/h5,7-8,12-13,16H,3-4,6,9-11,14-15H2,1-2H3
InChIKeySNGUYIKPPDBMMK-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.08
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

2-Phenylethyl propionate
CID 31225
Sodium Phenylbutyrate
CID 5258
Methyl phenylacetate
CID 7559
2-Phenylethyl Acetate
CID 7654
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458

Frequently Asked Questions

What is the IUPAC name of 5-phenylhexyl hexanoate?
The IUPAC name of 5-phenylhexyl hexanoate (CID 101292580) is 5-phenylhexyl hexanoate.
What is the SMILES notation for 5-phenylhexyl hexanoate?
The canonical SMILES for 5-phenylhexyl hexanoate is CCCCCC(=O)OCCCCC(C)c1ccccc1.
What is the InChIKey of 5-phenylhexyl hexanoate?
The InChIKey is SNGUYIKPPDBMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-4-6-14-18(19)20-15-10-9-11-16(2)17-12-7-5-8-13-17/h5,7-8,12-13,16H,3-4,6,9-11,14-15H2,1-2H3.
What are the key properties of 5-phenylhexyl hexanoate?
5-phenylhexyl hexanoate has a molecular weight of 276.42 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylhexyl hexanoate is sourced from PubChem (CID 101292580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).