acetic acid;2-methylheptane-1,3,5,6-tetrol

C16H34O12 — CID 57373349

IUPACacetic acid;2-methylheptane-1,3,5,6-tetrol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(O)C(O)CC(O)C(C)CO
InChIInChI=1S/C8H18O4.4C2H4O2/c1-5(4-9)7(11)3-8(12)6(2)10;4*1-2(3)4/h5-12H,3-4H2,1-2H3;4*1H3,(H,3,4)
InChIKeyAUQHQLPPXWSNOK-UHFFFAOYSA-N
MW418.44 g/mol
LogP-0.53
Rot. Bonds5

About acetic acid;2-methylheptane-1,3,5,6-tetrol

acetic acid;2-methylheptane-1,3,5,6-tetrol (PubChem CID 57373349) has the molecular formula C16H34O12 and a molecular weight of 418.44 g/mol. Its IUPAC name is acetic acid;2-methylheptane-1,3,5,6-tetrol.

Molecular Properties

Compound Nameacetic acid;2-methylheptane-1,3,5,6-tetrol
PubChem CID57373349
Molecular FormulaC16H34O12
Molecular Weight418.44 g/mol
Exact Mass418.21
IUPAC Nameacetic acid;2-methylheptane-1,3,5,6-tetrol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(O)C(O)CC(O)C(C)CO
InChIInChI=1S/C8H18O4.4C2H4O2/c1-5(4-9)7(11)3-8(12)6(2)10;4*1-2(3)4/h5-12H,3-4H2,1-2H3;4*1H3,(H,3,4)
InChIKeyAUQHQLPPXWSNOK-UHFFFAOYSA-N
XLogP-0.53
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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(2R,3R)-butane-1,2,3-triol
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(2R,3S)-4-bromo-2-methylbutane-1,3-diol
CID 132937045
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CID 174483633
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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylheptane-1,3,5,6-tetrol?
The IUPAC name of acetic acid;2-methylheptane-1,3,5,6-tetrol (CID 57373349) is acetic acid;2-methylheptane-1,3,5,6-tetrol.
What is the SMILES notation for acetic acid;2-methylheptane-1,3,5,6-tetrol?
The canonical SMILES for acetic acid;2-methylheptane-1,3,5,6-tetrol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(O)C(O)CC(O)C(C)CO.
What is the InChIKey of acetic acid;2-methylheptane-1,3,5,6-tetrol?
The InChIKey is AUQHQLPPXWSNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4.4C2H4O2/c1-5(4-9)7(11)3-8(12)6(2)10;4*1-2(3)4/h5-12H,3-4H2,1-2H3;4*1H3,(H,3,4).
What are the key properties of acetic acid;2-methylheptane-1,3,5,6-tetrol?
acetic acid;2-methylheptane-1,3,5,6-tetrol has a molecular weight of 418.44 g/mol, XLogP of -0.53, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylheptane-1,3,5,6-tetrol is sourced from PubChem (CID 57373349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).