acetic acid;2-(hydroxymethyl)dodecane-1,12-diol

C19H40O9 — CID 173409455

IUPACacetic acid;2-(hydroxymethyl)dodecane-1,12-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OCCCCCCCCCCC(CO)CO
InChIInChI=1S/C13H28O3.3C2H4O2/c14-10-8-6-4-2-1-3-5-7-9-13(11-15)12-16;3*1-2(3)4/h13-16H,1-12H2;3*1H3,(H,3,4)
InChIKeyZDAMKLBMRLIKKF-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.36
Rot. Bonds12

About acetic acid;2-(hydroxymethyl)dodecane-1,12-diol

acetic acid;2-(hydroxymethyl)dodecane-1,12-diol (PubChem CID 173409455) has the molecular formula C19H40O9 and a molecular weight of 412.52 g/mol. Its IUPAC name is acetic acid;2-(hydroxymethyl)dodecane-1,12-diol.

Molecular Properties

Compound Nameacetic acid;2-(hydroxymethyl)dodecane-1,12-diol
PubChem CID173409455
Molecular FormulaC19H40O9
Molecular Weight412.52 g/mol
Exact Mass412.27
IUPAC Nameacetic acid;2-(hydroxymethyl)dodecane-1,12-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OCCCCCCCCCCC(CO)CO
InChIInChI=1S/C13H28O3.3C2H4O2/c14-10-8-6-4-2-1-3-5-7-9-13(11-15)12-16;3*1-2(3)4/h13-16H,1-12H2;3*1H3,(H,3,4)
InChIKeyZDAMKLBMRLIKKF-UHFFFAOYSA-N
XLogP2.36
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 175223749
2-(hydroxymethyl)nonadecane-1,19-diol
CID 18361656
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CID 53446412
(2S)-2-propylheptane-1,7-diol
CID 118890038
2-decylhexane-1,6-diol
CID 141462709
acetic acid;azane;butane-1,4-diol
CID 175568117
acetic acid;9-methylundecan-1-ol
CID 71407241
acetic acid;9-methyldodecan-1-ol
CID 71407240
acetic acid;2-(2-bromoethyl)propane-1,3-diol
CID 53446872
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
10-ethyldodecan-1-ol
CID 18475243
2-pentadecylpropane-1,3-diol
CID 91351654

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(hydroxymethyl)dodecane-1,12-diol?
The IUPAC name of acetic acid;2-(hydroxymethyl)dodecane-1,12-diol (CID 173409455) is acetic acid;2-(hydroxymethyl)dodecane-1,12-diol.
What is the SMILES notation for acetic acid;2-(hydroxymethyl)dodecane-1,12-diol?
The canonical SMILES for acetic acid;2-(hydroxymethyl)dodecane-1,12-diol is CC(=O)O.CC(=O)O.CC(=O)O.OCCCCCCCCCCC(CO)CO.
What is the InChIKey of acetic acid;2-(hydroxymethyl)dodecane-1,12-diol?
The InChIKey is ZDAMKLBMRLIKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3.3C2H4O2/c14-10-8-6-4-2-1-3-5-7-9-13(11-15)12-16;3*1-2(3)4/h13-16H,1-12H2;3*1H3,(H,3,4).
What are the key properties of acetic acid;2-(hydroxymethyl)dodecane-1,12-diol?
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol has a molecular weight of 412.52 g/mol, XLogP of 2.36, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(hydroxymethyl)dodecane-1,12-diol is sourced from PubChem (CID 173409455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).