butyl hydrogen carbonate;1-phenylethanone

C13H18O4 — CID 161206169

IUPACbutyl hydrogen carbonate;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCCOC(=O)O
InChIInChI=1S/C8H8O.C5H10O3/c1-7(9)8-5-3-2-4-6-8;1-2-3-4-8-5(6)7/h2-6H,1H3;2-4H2,1H3,(H,6,7)
InChIKeyUVPWMWDLNOJCSC-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.37
Rot. Bonds4

About butyl hydrogen carbonate;1-phenylethanone

butyl hydrogen carbonate;1-phenylethanone (PubChem CID 161206169) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is butyl hydrogen carbonate;1-phenylethanone.

Molecular Properties

Compound Namebutyl hydrogen carbonate;1-phenylethanone
PubChem CID161206169
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebutyl hydrogen carbonate;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCCOC(=O)O
InChIInChI=1S/C8H8O.C5H10O3/c1-7(9)8-5-3-2-4-6-8;1-2-3-4-8-5(6)7/h2-6H,1H3;2-4H2,1H3,(H,6,7)
InChIKeyUVPWMWDLNOJCSC-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexane;1-phenylethanone
CID 160797049
(111C)butyl benzoate
CID 11994383
benzoic acid;butyl acetate
CID 67420594
butyl hydrogen carbonate
CID 157271096
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
benzoyl benzoate;butyl acetate
CID 174908131
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
calcium;butyl hydrogen carbonate;hydride
CID 173385932
disodium;butyl hydrogen carbonate;hydride
CID 174632839

Frequently Asked Questions

What is the IUPAC name of butyl hydrogen carbonate;1-phenylethanone?
The IUPAC name of butyl hydrogen carbonate;1-phenylethanone (CID 161206169) is butyl hydrogen carbonate;1-phenylethanone.
What is the SMILES notation for butyl hydrogen carbonate;1-phenylethanone?
The canonical SMILES for butyl hydrogen carbonate;1-phenylethanone is CC(=O)c1ccccc1.CCCCOC(=O)O.
What is the InChIKey of butyl hydrogen carbonate;1-phenylethanone?
The InChIKey is UVPWMWDLNOJCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C5H10O3/c1-7(9)8-5-3-2-4-6-8;1-2-3-4-8-5(6)7/h2-6H,1H3;2-4H2,1H3,(H,6,7).
What are the key properties of butyl hydrogen carbonate;1-phenylethanone?
butyl hydrogen carbonate;1-phenylethanone has a molecular weight of 238.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen carbonate;1-phenylethanone is sourced from PubChem (CID 161206169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).