benzene;cyclohexane;formic acid

C13H20O2 — CID 160618891

IUPACbenzene;cyclohexane;formic acid
SMILESC1CCCCC1.O=CO.c1ccccc1
InChIInChI=1S/C6H12.C6H6.CH2O2/c2*1-2-4-6-5-3-1;2-1-3/h1-6H2;1-6H;1H,(H,2,3)
InChIKeyRGLJCGZKYSTKTM-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.73
Rot. Bonds

About benzene;cyclohexane;formic acid

benzene;cyclohexane;formic acid (PubChem CID 160618891) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is benzene;cyclohexane;formic acid.

Molecular Properties

Compound Namebenzene;cyclohexane;formic acid
PubChem CID160618891
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namebenzene;cyclohexane;formic acid
SMILESC1CCCCC1.O=CO.c1ccccc1
InChIInChI=1S/C6H12.C6H6.CH2O2/c2*1-2-4-6-5-3-1;2-1-3/h1-6H2;1-6H;1H,(H,2,3)
InChIKeyRGLJCGZKYSTKTM-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;formic acid?
The IUPAC name of benzene;cyclohexane;formic acid (CID 160618891) is benzene;cyclohexane;formic acid.
What is the SMILES notation for benzene;cyclohexane;formic acid?
The canonical SMILES for benzene;cyclohexane;formic acid is C1CCCCC1.O=CO.c1ccccc1.
What is the InChIKey of benzene;cyclohexane;formic acid?
The InChIKey is RGLJCGZKYSTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C6H6.CH2O2/c2*1-2-4-6-5-3-1;2-1-3/h1-6H2;1-6H;1H,(H,2,3).
What are the key properties of benzene;cyclohexane;formic acid?
benzene;cyclohexane;formic acid has a molecular weight of 208.30 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;formic acid is sourced from PubChem (CID 160618891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).