octanoic acid;tridecane-1,2,3-triol

C21H44O5 — CID 162007847

IUPACoctanoic acid;tridecane-1,2,3-triol
SMILESCCCCCCCC(=O)O.CCCCCCCCCCC(O)C(O)CO
InChIInChI=1S/C13H28O3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-12(15)13(16)11-14;1-2-3-4-5-6-7-8(9)10/h12-16H,2-11H2,1H3;2-7H2,1H3,(H,9,10)
InChIKeyYTBPSHODAPPVES-UHFFFAOYSA-N
MW376.58 g/mol
LogP4.66
Rot. Bonds17

About octanoic acid;tridecane-1,2,3-triol

octanoic acid;tridecane-1,2,3-triol (PubChem CID 162007847) has the molecular formula C21H44O5 and a molecular weight of 376.58 g/mol. Its IUPAC name is octanoic acid;tridecane-1,2,3-triol.

Molecular Properties

Compound Nameoctanoic acid;tridecane-1,2,3-triol
PubChem CID162007847
Molecular FormulaC21H44O5
Molecular Weight376.58 g/mol
Exact Mass376.32
IUPAC Nameoctanoic acid;tridecane-1,2,3-triol
SMILESCCCCCCCC(=O)O.CCCCCCCCCCC(O)C(O)CO
InChIInChI=1S/C13H28O3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-12(15)13(16)11-14;1-2-3-4-5-6-7-8(9)10/h12-16H,2-11H2,1H3;2-7H2,1H3,(H,9,10)
InChIKeyYTBPSHODAPPVES-UHFFFAOYSA-N
XLogP4.66
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
19,20,21-trihydroxyhenicosanoic acid
CID 54189389
5,6-dihydroxyoctadecanoic acid
CID 5282926
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
decane-1,2-diol;decanoic acid
CID 174865520
7,8-dihydroxyhexadecanedioic acid
CID 14556981
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
5-(1,2,3-trihydroxypropyl)henicosanoic acid
CID 150921845

Frequently Asked Questions

What is the IUPAC name of octanoic acid;tridecane-1,2,3-triol?
The IUPAC name of octanoic acid;tridecane-1,2,3-triol (CID 162007847) is octanoic acid;tridecane-1,2,3-triol.
What is the SMILES notation for octanoic acid;tridecane-1,2,3-triol?
The canonical SMILES for octanoic acid;tridecane-1,2,3-triol is CCCCCCCC(=O)O.CCCCCCCCCCC(O)C(O)CO.
What is the InChIKey of octanoic acid;tridecane-1,2,3-triol?
The InChIKey is YTBPSHODAPPVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-12(15)13(16)11-14;1-2-3-4-5-6-7-8(9)10/h12-16H,2-11H2,1H3;2-7H2,1H3,(H,9,10).
What are the key properties of octanoic acid;tridecane-1,2,3-triol?
octanoic acid;tridecane-1,2,3-triol has a molecular weight of 376.58 g/mol, XLogP of 4.66, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;tridecane-1,2,3-triol is sourced from PubChem (CID 162007847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).