trideca-1,3,5-triene-1,1,2-triol

C13H22O3 — CID 139766523

IUPACtrideca-1,3,5-triene-1,1,2-triol
SMILESCCCCCCCC=CC=CC(O)=C(O)O
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h8-11,14-16H,2-7H2,1H3
InChIKeyISBHUVLQLYULMG-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.30
Rot. Bonds8

About trideca-1,3,5-triene-1,1,2-triol

trideca-1,3,5-triene-1,1,2-triol (PubChem CID 139766523) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is trideca-1,3,5-triene-1,1,2-triol.

Molecular Properties

Compound Nametrideca-1,3,5-triene-1,1,2-triol
PubChem CID139766523
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametrideca-1,3,5-triene-1,1,2-triol
SMILESCCCCCCCC=CC=CC(O)=C(O)O
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h8-11,14-16H,2-7H2,1H3
InChIKeyISBHUVLQLYULMG-UHFFFAOYSA-N
XLogP4.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 139766689
pentadeca-1,3-diene-1,1,2-triol
CID 139766609
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
(22E)-heptatetraconta-22,24-diene
CID 56629131
(2E,4E)-icosa-2,4-dienoic acid
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triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366

Frequently Asked Questions

What is the IUPAC name of trideca-1,3,5-triene-1,1,2-triol?
The IUPAC name of trideca-1,3,5-triene-1,1,2-triol (CID 139766523) is trideca-1,3,5-triene-1,1,2-triol.
What is the SMILES notation for trideca-1,3,5-triene-1,1,2-triol?
The canonical SMILES for trideca-1,3,5-triene-1,1,2-triol is CCCCCCCC=CC=CC(O)=C(O)O.
What is the InChIKey of trideca-1,3,5-triene-1,1,2-triol?
The InChIKey is ISBHUVLQLYULMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h8-11,14-16H,2-7H2,1H3.
What are the key properties of trideca-1,3,5-triene-1,1,2-triol?
trideca-1,3,5-triene-1,1,2-triol has a molecular weight of 226.32 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trideca-1,3,5-triene-1,1,2-triol is sourced from PubChem (CID 139766523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).