acetic acid;bicyclo[4.2.1]nonane-1,6-diol

C13H24O6 — CID 71323952

IUPACacetic acid;bicyclo[4.2.1]nonane-1,6-diol
SMILESCC(=O)O.CC(=O)O.OC12CCCCC(O)(CC1)C2
InChIInChI=1S/C9H16O2.2C2H4O2/c10-8-3-1-2-4-9(11,7-8)6-5-8;2*1-2(3)4/h10-11H,1-7H2;2*1H3,(H,3,4)
InChIKeyOBWOSOUTZPZBTA-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.39
Rot. Bonds

About acetic acid;bicyclo[4.2.1]nonane-1,6-diol

acetic acid;bicyclo[4.2.1]nonane-1,6-diol (PubChem CID 71323952) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is acetic acid;bicyclo[4.2.1]nonane-1,6-diol.

Molecular Properties

Compound Nameacetic acid;bicyclo[4.2.1]nonane-1,6-diol
PubChem CID71323952
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Nameacetic acid;bicyclo[4.2.1]nonane-1,6-diol
SMILESCC(=O)O.CC(=O)O.OC12CCCCC(O)(CC1)C2
InChIInChI=1S/C9H16O2.2C2H4O2/c10-8-3-1-2-4-9(11,7-8)6-5-8;2*1-2(3)4/h10-11H,1-7H2;2*1H3,(H,3,4)
InChIKeyOBWOSOUTZPZBTA-UHFFFAOYSA-N
XLogP1.39
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bicyclo[4.2.1]nonane-1,6-diol?
The IUPAC name of acetic acid;bicyclo[4.2.1]nonane-1,6-diol (CID 71323952) is acetic acid;bicyclo[4.2.1]nonane-1,6-diol.
What is the SMILES notation for acetic acid;bicyclo[4.2.1]nonane-1,6-diol?
The canonical SMILES for acetic acid;bicyclo[4.2.1]nonane-1,6-diol is CC(=O)O.CC(=O)O.OC12CCCCC(O)(CC1)C2.
What is the InChIKey of acetic acid;bicyclo[4.2.1]nonane-1,6-diol?
The InChIKey is OBWOSOUTZPZBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.2C2H4O2/c10-8-3-1-2-4-9(11,7-8)6-5-8;2*1-2(3)4/h10-11H,1-7H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;bicyclo[4.2.1]nonane-1,6-diol?
acetic acid;bicyclo[4.2.1]nonane-1,6-diol has a molecular weight of 276.33 g/mol, XLogP of 1.39, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bicyclo[4.2.1]nonane-1,6-diol is sourced from PubChem (CID 71323952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).