benzoic acid;bis(propan-1-ol)

C13H22O4 — CID 175024841

IUPACbenzoic acid;bis(propan-1-ol)
SMILESCCCO.CCCO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C3H8O/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4/h1-5H,(H,8,9);2*4H,2-3H2,1H3
InChIKeyRHJJZQIDDFVJJH-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.16
Rot. Bonds3

About benzoic acid;bis(propan-1-ol)

benzoic acid;bis(propan-1-ol) (PubChem CID 175024841) has the molecular formula C13H22O4 and a molecular weight of 242.32 g/mol. Its IUPAC name is benzoic acid;bis(propan-1-ol).

Molecular Properties

Compound Namebenzoic acid;bis(propan-1-ol)
PubChem CID175024841
Molecular FormulaC13H22O4
Molecular Weight242.32 g/mol
Exact Mass242.15
IUPAC Namebenzoic acid;bis(propan-1-ol)
SMILESCCCO.CCCO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C3H8O/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4/h1-5H,(H,8,9);2*4H,2-3H2,1H3
InChIKeyRHJJZQIDDFVJJH-UHFFFAOYSA-N
XLogP2.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(propan-1-ol)?
The IUPAC name of benzoic acid;bis(propan-1-ol) (CID 175024841) is benzoic acid;bis(propan-1-ol).
What is the SMILES notation for benzoic acid;bis(propan-1-ol)?
The canonical SMILES for benzoic acid;bis(propan-1-ol) is CCCO.CCCO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis(propan-1-ol)?
The InChIKey is RHJJZQIDDFVJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2C3H8O/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4/h1-5H,(H,8,9);2*4H,2-3H2,1H3.
What are the key properties of benzoic acid;bis(propan-1-ol)?
benzoic acid;bis(propan-1-ol) has a molecular weight of 242.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(propan-1-ol) is sourced from PubChem (CID 175024841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).