benzoic acid;oxane

C12H16O3 — CID 158907979

IUPACbenzoic acid;oxane
SMILESC1CCOCC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H10O/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,9);1-5H2
InChIKeyJGHAVGVRTINBTM-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.57
Rot. Bonds1

About benzoic acid;oxane

benzoic acid;oxane (PubChem CID 158907979) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is benzoic acid;oxane.

Molecular Properties

Compound Namebenzoic acid;oxane
PubChem CID158907979
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namebenzoic acid;oxane
SMILESC1CCOCC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H10O/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,9);1-5H2
InChIKeyJGHAVGVRTINBTM-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;oxane?
The IUPAC name of benzoic acid;oxane (CID 158907979) is benzoic acid;oxane.
What is the SMILES notation for benzoic acid;oxane?
The canonical SMILES for benzoic acid;oxane is C1CCOCC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;oxane?
The InChIKey is JGHAVGVRTINBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H10O/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,9);1-5H2.
What are the key properties of benzoic acid;oxane?
benzoic acid;oxane has a molecular weight of 208.26 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;oxane is sourced from PubChem (CID 158907979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).