dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol

C20H42O8 — CID 174898037

IUPACdodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
SMILESC=C.CCCCCCCCCCCC(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H24O2.C6H14O6.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8;1-2/h2-11H2,1H3,(H,13,14);3-12H,1-2H2;1-2H2
InChIKeyMYWYPCXTMOLISR-UHFFFAOYSA-N
MW410.55 g/mol
LogP1.21
Rot. Bonds15

About dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol

dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol (PubChem CID 174898037) has the molecular formula C20H42O8 and a molecular weight of 410.55 g/mol. Its IUPAC name is dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Namedodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
PubChem CID174898037
Molecular FormulaC20H42O8
Molecular Weight410.55 g/mol
Exact Mass410.29
IUPAC Namedodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
SMILESC=C.CCCCCCCCCCCC(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H24O2.C6H14O6.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8;1-2/h2-11H2,1H3,(H,13,14);3-12H,1-2H2;1-2H2
InChIKeyMYWYPCXTMOLISR-UHFFFAOYSA-N
XLogP1.21
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 51.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
ethene;hexadecanoic acid;propane-1,2,3-triol
CID 159875285
hexadecanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122612949
docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122611836
bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 170842262
ethene;bis(octadecanoic acid)
CID 158437449
ethene;pentadecanoic acid
CID 158692309

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol?
The IUPAC name of dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol (CID 174898037) is dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol is C=C.CCCCCCCCCCCC(=O)O.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol?
The InChIKey is MYWYPCXTMOLISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C6H14O6.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8;1-2/h2-11H2,1H3,(H,13,14);3-12H,1-2H2;1-2H2.
What are the key properties of dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol?
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol has a molecular weight of 410.55 g/mol, XLogP of 1.21, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 174898037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).