1-phenylhexyl benzoate

C19H22O2 — CID 57263824

IUPAC1-phenylhexyl benzoate
SMILESCCCCCC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)21-19(20)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3
InChIKeyLNXPQFMZUSMXKV-UHFFFAOYSA-N
MW282.38 g/mol
LogP5.16
Rot. Bonds7

About 1-phenylhexyl benzoate

1-phenylhexyl benzoate (PubChem CID 57263824) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-phenylhexyl benzoate.

Molecular Properties

Compound Name1-phenylhexyl benzoate
PubChem CID57263824
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name1-phenylhexyl benzoate
SMILESCCCCCC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)21-19(20)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3
InChIKeyLNXPQFMZUSMXKV-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.38
LogP ≤ 55.16
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

bis(1-phenyloctyl) carbonate
CID 67179048
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
1-hydroxydecyl benzoate
CID 54112556
octan-3-yl benzoate
CID 12820016
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
decan-4-yl benzoate
CID 13141769
1-phenylpentyl 2-decyldodecanoate
CID 129279378
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318
[(1S)-1-phenylpentyl] acetate
CID 12651064
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1-phenyloctyl propyl carbonate
CID 67180869

Frequently Asked Questions

What is the IUPAC name of 1-phenylhexyl benzoate?
The IUPAC name of 1-phenylhexyl benzoate (CID 57263824) is 1-phenylhexyl benzoate.
What is the SMILES notation for 1-phenylhexyl benzoate?
The canonical SMILES for 1-phenylhexyl benzoate is CCCCCC(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylhexyl benzoate?
The InChIKey is LNXPQFMZUSMXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)21-19(20)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3.
What are the key properties of 1-phenylhexyl benzoate?
1-phenylhexyl benzoate has a molecular weight of 282.38 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexyl benzoate is sourced from PubChem (CID 57263824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).