benzene;butyl formate;formic acid

C12H18O4 — CID 174830214

IUPACbenzene;butyl formate;formic acid
SMILESCCCCOC=O.O=CO.c1ccccc1
InChIInChI=1S/C6H6.C5H10O2.CH2O2/c1-2-4-6-5-3-1;1-2-3-4-7-5-6;2-1-3/h1-6H;5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyOELFXVPHYLZLLA-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.35
Rot. Bonds4

About benzene;butyl formate;formic acid

benzene;butyl formate;formic acid (PubChem CID 174830214) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is benzene;butyl formate;formic acid.

Molecular Properties

Compound Namebenzene;butyl formate;formic acid
PubChem CID174830214
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebenzene;butyl formate;formic acid
SMILESCCCCOC=O.O=CO.c1ccccc1
InChIInChI=1S/C6H6.C5H10O2.CH2O2/c1-2-4-6-5-3-1;1-2-3-4-7-5-6;2-1-3/h1-6H;5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyOELFXVPHYLZLLA-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;formic acid;hexadecyl formate
CID 173191278
butyl formate;pyridine
CID 172726080
hexacosyl formate
CID 87446465
potassium;hydride;pentyl formate
CID 173073840
benzene;ethyl formate;hexane
CID 174516093
decyl formate;hydrochloride
CID 174405844
CID 162323226
CID 162323226
3-(butylamino)propyl formate
CID 87316464
4-hydroxyoctyl formate
CID 134918328
butyl 6-formyloxyhexanoate
CID 57230567
butyl formate;1H-imidazole
CID 175286553
11-hydroxyheptadecyl formate
CID 135177819

Frequently Asked Questions

What is the IUPAC name of benzene;butyl formate;formic acid?
The IUPAC name of benzene;butyl formate;formic acid (CID 174830214) is benzene;butyl formate;formic acid.
What is the SMILES notation for benzene;butyl formate;formic acid?
The canonical SMILES for benzene;butyl formate;formic acid is CCCCOC=O.O=CO.c1ccccc1.
What is the InChIKey of benzene;butyl formate;formic acid?
The InChIKey is OELFXVPHYLZLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H10O2.CH2O2/c1-2-4-6-5-3-1;1-2-3-4-7-5-6;2-1-3/h1-6H;5H,2-4H2,1H3;1H,(H,2,3).
What are the key properties of benzene;butyl formate;formic acid?
benzene;butyl formate;formic acid has a molecular weight of 226.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butyl formate;formic acid is sourced from PubChem (CID 174830214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).