(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid

C20H42O8 — CID 122611223

IUPAC(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-1-3(9)5(11)6(12)4(10)2-8/h2-13H2,1H3,(H,15,16);3-12H,1-2H2/t;3-,4-,5-,6-/m.1/s1
InChIKeyJGDAJZNAJNXWEW-WKWWPMDXSA-N
MW410.55 g/mol
LogP1.19
Rot. Bonds17

About (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid

(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid (PubChem CID 122611223) has the molecular formula C20H42O8 and a molecular weight of 410.55 g/mol. Its IUPAC name is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
PubChem CID122611223
Molecular FormulaC20H42O8
Molecular Weight410.55 g/mol
Exact Mass410.29
IUPAC Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-1-3(9)5(11)6(12)4(10)2-8/h2-13H2,1H3,(H,15,16);3-12H,1-2H2/t;3-,4-,5-,6-/m.1/s1
InChIKeyJGDAJZNAJNXWEW-WKWWPMDXSA-N
XLogP1.19
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 51.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid with MolForge

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Related Compounds

dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
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
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
octanoic acid;tridecane-1,2,3-triol
CID 162007847
5-(1,2,3-trihydroxypropyl)henicosanoic acid
CID 150921845
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid?
The IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid (CID 122611223) is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid.
What is the SMILES notation for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid?
The canonical SMILES for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid?
The InChIKey is JGDAJZNAJNXWEW-WKWWPMDXSA-N. The full InChI is InChI=1S/C14H28O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-1-3(9)5(11)6(12)4(10)2-8/h2-13H2,1H3,(H,15,16);3-12H,1-2H2/t;3-,4-,5-,6-/m.1/s1.
What are the key properties of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid?
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid has a molecular weight of 410.55 g/mol, XLogP of 1.19, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid is sourced from PubChem (CID 122611223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).