acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol

C13H26O6 — CID 71398880

IUPACacetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol
SMILESCC(=O)O.CC(=O)O.OC[C@@H]1CCCCC[C@H]1CO
InChIInChI=1S/C9H18O2.2C2H4O2/c10-6-8-4-2-1-3-5-9(8)7-11;2*1-2(3)4/h8-11H,1-7H2;2*1H3,(H,3,4)/t8-,9-;;/m0../s1
InChIKeyKUVPRQMMZVYXFG-CDEWPDHBSA-N
MW278.34 g/mol
LogP1.35
Rot. Bonds2

About acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol

acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol (PubChem CID 71398880) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol.

Molecular Properties

Compound Nameacetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol
PubChem CID71398880
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Nameacetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol
SMILESCC(=O)O.CC(=O)O.OC[C@@H]1CCCCC[C@H]1CO
InChIInChI=1S/C9H18O2.2C2H4O2/c10-6-8-4-2-1-3-5-9(8)7-11;2*1-2(3)4/h8-11H,1-7H2;2*1H3,(H,3,4)/t8-,9-;;/m0../s1
InChIKeyKUVPRQMMZVYXFG-CDEWPDHBSA-N
XLogP1.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol?
The IUPAC name of acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol (CID 71398880) is acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol.
What is the SMILES notation for acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol?
The canonical SMILES for acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol is CC(=O)O.CC(=O)O.OC[C@@H]1CCCCC[C@H]1CO.
What is the InChIKey of acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol?
The InChIKey is KUVPRQMMZVYXFG-CDEWPDHBSA-N. The full InChI is InChI=1S/C9H18O2.2C2H4O2/c10-6-8-4-2-1-3-5-9(8)7-11;2*1-2(3)4/h8-11H,1-7H2;2*1H3,(H,3,4)/t8-,9-;;/m0../s1.
What are the key properties of acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol?
acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol has a molecular weight of 278.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol is sourced from PubChem (CID 71398880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).