2-phenylethyl 2-butoxybenzoate

C19H22O3 — CID 141306389

IUPAC2-phenylethyl 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)OCCc1ccccc1
InChIInChI=1S/C19H22O3/c1-2-3-14-21-18-12-8-7-11-17(18)19(20)22-15-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3
InChIKeyYYRYFZGQRVAHFP-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.26
Rot. Bonds8

About 2-phenylethyl 2-butoxybenzoate

2-phenylethyl 2-butoxybenzoate (PubChem CID 141306389) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-phenylethyl 2-butoxybenzoate.

Molecular Properties

Compound Name2-phenylethyl 2-butoxybenzoate
PubChem CID141306389
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-phenylethyl 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)OCCc1ccccc1
InChIInChI=1S/C19H22O3/c1-2-3-14-21-18-12-8-7-11-17(18)19(20)22-15-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3
InChIKeyYYRYFZGQRVAHFP-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
pentyl 2-propoxybenzoate
CID 70564677
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
[2-(2-phenoxyethoxycarbonyl)phenyl] 2-(2-phenylethoxy)benzoate
CID 17138630
2-butoxybenzoic acid;carbonic acid
CID 137455653
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-butoxybenzoate?
The IUPAC name of 2-phenylethyl 2-butoxybenzoate (CID 141306389) is 2-phenylethyl 2-butoxybenzoate.
What is the SMILES notation for 2-phenylethyl 2-butoxybenzoate?
The canonical SMILES for 2-phenylethyl 2-butoxybenzoate is CCCCOc1ccccc1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-butoxybenzoate?
The InChIKey is YYRYFZGQRVAHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-14-21-18-12-8-7-11-17(18)19(20)22-15-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3.
What are the key properties of 2-phenylethyl 2-butoxybenzoate?
2-phenylethyl 2-butoxybenzoate has a molecular weight of 298.38 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-butoxybenzoate is sourced from PubChem (CID 141306389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).