benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol

C13H18O4 — CID 71407809

IUPACbenzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol
SMILESC[C@H]1CC[C@H](CO)O1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-5-2-3-6(4-7)8-5/h1-5H,(H,8,9);5-7H,2-4H2,1H3/t;5-,6+/m.0/s1
InChIKeyHRWZIZHKQSUQNQ-WSMZBUKVSA-N
MW238.28 g/mol
LogP1.93
Rot. Bonds2

About benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol

benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol (PubChem CID 71407809) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Namebenzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol
PubChem CID71407809
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebenzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol
SMILESC[C@H]1CC[C@H](CO)O1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-5-2-3-6(4-7)8-5/h1-5H,(H,8,9);5-7H,2-4H2,1H3/t;5-,6+/m.0/s1
InChIKeyHRWZIZHKQSUQNQ-WSMZBUKVSA-N
XLogP1.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103132733
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CID 66971950
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CID 102932309
benzoic acid;methanol
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2-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]benzoic acid
CID 102932282
3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid
CID 82839849
benzoic acid;3-(oxiran-2-yl)propan-1-ol
CID 71324796
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CID 68854704
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CID 175024841

Frequently Asked Questions

What is the IUPAC name of benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol?
The IUPAC name of benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol (CID 71407809) is benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol.
What is the SMILES notation for benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol?
The canonical SMILES for benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol is C[C@H]1CC[C@H](CO)O1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol?
The InChIKey is HRWZIZHKQSUQNQ-WSMZBUKVSA-N. The full InChI is InChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-5-2-3-6(4-7)8-5/h1-5H,(H,8,9);5-7H,2-4H2,1H3/t;5-,6+/m.0/s1.
What are the key properties of benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol?
benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol has a molecular weight of 238.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol is sourced from PubChem (CID 71407809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).