benzene;ethyl formate;hexane

C15H26O2 — CID 174516093

IUPACbenzene;ethyl formate;hexane
SMILESCCCCCC.CCOC=O.c1ccccc1
InChIInChI=1S/C6H6.C6H14.C3H6O2/c1-2-4-6-5-3-1;1-3-5-6-4-2;1-2-5-3-4/h1-6H;3-6H2,1-2H3;3H,2H2,1H3
InChIKeyPZKVDTQTJRYOKM-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.45
Rot. Bonds5

About benzene;ethyl formate;hexane

benzene;ethyl formate;hexane (PubChem CID 174516093) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is benzene;ethyl formate;hexane.

Molecular Properties

Compound Namebenzene;ethyl formate;hexane
PubChem CID174516093
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Namebenzene;ethyl formate;hexane
SMILESCCCCCC.CCOC=O.c1ccccc1
InChIInChI=1S/C6H6.C6H14.C3H6O2/c1-2-4-6-5-3-1;1-3-5-6-4-2;1-2-5-3-4/h1-6H;3-6H2,1-2H3;3H,2H2,1H3
InChIKeyPZKVDTQTJRYOKM-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;ethyl formate;hexane?
The IUPAC name of benzene;ethyl formate;hexane (CID 174516093) is benzene;ethyl formate;hexane.
What is the SMILES notation for benzene;ethyl formate;hexane?
The canonical SMILES for benzene;ethyl formate;hexane is CCCCCC.CCOC=O.c1ccccc1.
What is the InChIKey of benzene;ethyl formate;hexane?
The InChIKey is PZKVDTQTJRYOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C6H14.C3H6O2/c1-2-4-6-5-3-1;1-3-5-6-4-2;1-2-5-3-4/h1-6H;3-6H2,1-2H3;3H,2H2,1H3.
What are the key properties of benzene;ethyl formate;hexane?
benzene;ethyl formate;hexane has a molecular weight of 238.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethyl formate;hexane is sourced from PubChem (CID 174516093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).