octadeca-1,3,5,7-tetraene-1,1,2-triol

C18H30O3 — CID 139766689

IUPACoctadeca-1,3,5,7-tetraene-1,1,2-triol
SMILESCCCCCCCCCCC=CC=CC=CC(O)=C(O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h11-16,19-21H,2-10H2,1H3
InChIKeyVRNWSXJAJMMPKX-UHFFFAOYSA-N
MW294.44 g/mol
LogP6.03
Rot. Bonds12

About octadeca-1,3,5,7-tetraene-1,1,2-triol

octadeca-1,3,5,7-tetraene-1,1,2-triol (PubChem CID 139766689) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is octadeca-1,3,5,7-tetraene-1,1,2-triol.

Molecular Properties

Compound Nameoctadeca-1,3,5,7-tetraene-1,1,2-triol
PubChem CID139766689
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Nameoctadeca-1,3,5,7-tetraene-1,1,2-triol
SMILESCCCCCCCCCCC=CC=CC=CC(O)=C(O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h11-16,19-21H,2-10H2,1H3
InChIKeyVRNWSXJAJMMPKX-UHFFFAOYSA-N
XLogP6.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 56.03
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

trideca-1,3,5-triene-1,1,2-triol
CID 139766523
pentadeca-1,3-diene-1,1,2-triol
CID 139766609
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583

Frequently Asked Questions

What is the IUPAC name of octadeca-1,3,5,7-tetraene-1,1,2-triol?
The IUPAC name of octadeca-1,3,5,7-tetraene-1,1,2-triol (CID 139766689) is octadeca-1,3,5,7-tetraene-1,1,2-triol.
What is the SMILES notation for octadeca-1,3,5,7-tetraene-1,1,2-triol?
The canonical SMILES for octadeca-1,3,5,7-tetraene-1,1,2-triol is CCCCCCCCCCC=CC=CC=CC(O)=C(O)O.
What is the InChIKey of octadeca-1,3,5,7-tetraene-1,1,2-triol?
The InChIKey is VRNWSXJAJMMPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h11-16,19-21H,2-10H2,1H3.
What are the key properties of octadeca-1,3,5,7-tetraene-1,1,2-triol?
octadeca-1,3,5,7-tetraene-1,1,2-triol has a molecular weight of 294.44 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-1,3,5,7-tetraene-1,1,2-triol is sourced from PubChem (CID 139766689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).