octyl 2-phenylacetate;oxophosphanium

C16H26O3P+ — CID 160645862

IUPACoctyl 2-phenylacetate;oxophosphanium
SMILESCCCCCCCCOC(=O)Cc1ccccc1.O=[PH2+]
InChIInChI=1S/C16H24O2.H2OP/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15;1-2/h7-9,11-12H,2-6,10,13-14H2,1H3;2H2/q;+1
InChIKeyQJLDWYPNQKHKGS-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.34
Rot. Bonds9

About octyl 2-phenylacetate;oxophosphanium

octyl 2-phenylacetate;oxophosphanium (PubChem CID 160645862) has the molecular formula C16H26O3P+ and a molecular weight of 297.35 g/mol. Its IUPAC name is octyl 2-phenylacetate;oxophosphanium.

Molecular Properties

Compound Nameoctyl 2-phenylacetate;oxophosphanium
PubChem CID160645862
Molecular FormulaC16H26O3P+
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nameoctyl 2-phenylacetate;oxophosphanium
SMILESCCCCCCCCOC(=O)Cc1ccccc1.O=[PH2+]
InChIInChI=1S/C16H24O2.H2OP/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15;1-2/h7-9,11-12H,2-6,10,13-14H2,1H3;2H2/q;+1
InChIKeyQJLDWYPNQKHKGS-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
decyl 2-(4-phenylphenyl)acetate
CID 121280824
2-pentoxybenzoic acid;pentyl 2-phenylacetate
CID 161192270
4-O-benzyl 1-O-octyl butanedioate
CID 528266
isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate
CID 158879860
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of octyl 2-phenylacetate;oxophosphanium?
The IUPAC name of octyl 2-phenylacetate;oxophosphanium (CID 160645862) is octyl 2-phenylacetate;oxophosphanium.
What is the SMILES notation for octyl 2-phenylacetate;oxophosphanium?
The canonical SMILES for octyl 2-phenylacetate;oxophosphanium is CCCCCCCCOC(=O)Cc1ccccc1.O=[PH2+].
What is the InChIKey of octyl 2-phenylacetate;oxophosphanium?
The InChIKey is QJLDWYPNQKHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.H2OP/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15;1-2/h7-9,11-12H,2-6,10,13-14H2,1H3;2H2/q;+1.
What are the key properties of octyl 2-phenylacetate;oxophosphanium?
octyl 2-phenylacetate;oxophosphanium has a molecular weight of 297.35 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-phenylacetate;oxophosphanium is sourced from PubChem (CID 160645862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).