acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol

C17H24O6 — CID 71367022

IUPACacetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol
SMILESCC(=O)O.CC(=O)O.CC=CC#CC#CC=CCC(O)CCO
InChIInChI=1S/C13H16O2.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14;2*1-2(3)4/h2-3,8-9,13-15H,10-12H2,1H3;2*1H3,(H,3,4)
InChIKeyBFWLCAJGUMJZEJ-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.44
Rot. Bonds4

About acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol

acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol (PubChem CID 71367022) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol.

Molecular Properties

Compound Nameacetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol
PubChem CID71367022
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nameacetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol
SMILESCC(=O)O.CC(=O)O.CC=CC#CC#CC=CCC(O)CCO
InChIInChI=1S/C13H16O2.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14;2*1-2(3)4/h2-3,8-9,13-15H,10-12H2,1H3;2*1H3,(H,3,4)
InChIKeyBFWLCAJGUMJZEJ-UHFFFAOYSA-N
XLogP1.44
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
CID 162966552
[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
CID 90470855
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088
(3S)-heptadeca-7,9,15-trien-11,13-diyn-3-ol
CID 71425389
(E,3R)-dec-8-en-4,6-diyne-1,3,10-triol
CID 131237107
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
19-hydroxytricos-21-enoic acid
CID 169277159
hexadeca-6,8,14-trien-10,12-diynoic acid
CID 85034016
acetic acid;octa-1,6-dien-3-ol
CID 161210848
acetic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 174966848
(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol
CID 131751511
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
CID 162944363

Frequently Asked Questions

What is the IUPAC name of acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol?
The IUPAC name of acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol (CID 71367022) is acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol.
What is the SMILES notation for acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol?
The canonical SMILES for acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol is CC(=O)O.CC(=O)O.CC=CC#CC#CC=CCC(O)CCO.
What is the InChIKey of acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol?
The InChIKey is BFWLCAJGUMJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14;2*1-2(3)4/h2-3,8-9,13-15H,10-12H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol?
acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol has a molecular weight of 324.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol is sourced from PubChem (CID 71367022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).