benzoic acid;butane-1,3-diol

C18H22O6 — CID 66626965

IUPACbenzoic acid;butane-1,3-diol
SMILESCC(O)CCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C4H10O2/c2*8-7(9)6-4-2-1-3-5-6;1-4(6)2-3-5/h2*1-5H,(H,8,9);4-6H,2-3H2,1H3
InChIKeyYDNBNJRKZQSIER-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.52
Rot. Bonds4

About benzoic acid;butane-1,3-diol

benzoic acid;butane-1,3-diol (PubChem CID 66626965) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is benzoic acid;butane-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;butane-1,3-diol
PubChem CID66626965
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namebenzoic acid;butane-1,3-diol
SMILESCC(O)CCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C4H10O2/c2*8-7(9)6-4-2-1-3-5-6;1-4(6)2-3-5/h2*1-5H,(H,8,9);4-6H,2-3H2,1H3
InChIKeyYDNBNJRKZQSIER-UHFFFAOYSA-N
XLogP2.52
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67901482
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;butane-1,3-diol?
The IUPAC name of benzoic acid;butane-1,3-diol (CID 66626965) is benzoic acid;butane-1,3-diol.
What is the SMILES notation for benzoic acid;butane-1,3-diol?
The canonical SMILES for benzoic acid;butane-1,3-diol is CC(O)CCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;butane-1,3-diol?
The InChIKey is YDNBNJRKZQSIER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C4H10O2/c2*8-7(9)6-4-2-1-3-5-6;1-4(6)2-3-5/h2*1-5H,(H,8,9);4-6H,2-3H2,1H3.
What are the key properties of benzoic acid;butane-1,3-diol?
benzoic acid;butane-1,3-diol has a molecular weight of 334.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;butane-1,3-diol is sourced from PubChem (CID 66626965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).