1-butyl-4-methylbenzene;formic acid

C12H18O2 — CID 177221373

IUPAC1-butyl-4-methylbenzene;formic acid
SMILESCCCCc1ccc(C)cc1.O=CO
InChIInChI=1S/C11H16.CH2O2/c1-3-4-5-11-8-6-10(2)7-9-11;2-1-3/h6-9H,3-5H2,1-2H3;1H,(H,2,3)
InChIKeyUJUWZJMVNIRKMN-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.04
Rot. Bonds3

About 1-butyl-4-methylbenzene;formic acid

1-butyl-4-methylbenzene;formic acid (PubChem CID 177221373) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-butyl-4-methylbenzene;formic acid.

Molecular Properties

Compound Name1-butyl-4-methylbenzene;formic acid
PubChem CID177221373
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-butyl-4-methylbenzene;formic acid
SMILESCCCCc1ccc(C)cc1.O=CO
InChIInChI=1S/C11H16.CH2O2/c1-3-4-5-11-8-6-10(2)7-9-11;2-1-3/h6-9H,3-5H2,1-2H3;1H,(H,2,3)
InChIKeyUJUWZJMVNIRKMN-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
1-butyl-4-methylbenzene;trifluoroalumane
CID 175081213
1-methyl-4-octylbenzene
CID 11052746
1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
1-butyl-4-methylbenzene;phenol
CID 174834955
acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
CID 142415124
ethane;formamide;1-methyl-4-propylbenzene
CID 143471754
4-(4-methylphenyl)butanal
CID 12719282
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylbenzene;formic acid?
The IUPAC name of 1-butyl-4-methylbenzene;formic acid (CID 177221373) is 1-butyl-4-methylbenzene;formic acid.
What is the SMILES notation for 1-butyl-4-methylbenzene;formic acid?
The canonical SMILES for 1-butyl-4-methylbenzene;formic acid is CCCCc1ccc(C)cc1.O=CO.
What is the InChIKey of 1-butyl-4-methylbenzene;formic acid?
The InChIKey is UJUWZJMVNIRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.CH2O2/c1-3-4-5-11-8-6-10(2)7-9-11;2-1-3/h6-9H,3-5H2,1-2H3;1H,(H,2,3).
What are the key properties of 1-butyl-4-methylbenzene;formic acid?
1-butyl-4-methylbenzene;formic acid has a molecular weight of 194.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylbenzene;formic acid is sourced from PubChem (CID 177221373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).