(2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol

C14H20O4 — CID 102532219

IUPAC(2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol
SMILESOC/C=C/C(/C=C/CO)=C(/C=C/CO)/C=C/CO
InChIInChI=1S/C14H20O4/c15-9-1-5-13(6-2-10-16)14(7-3-11-17)8-4-12-18/h1-8,15-18H,9-12H2/b5-1+,6-2+,7-3+,8-4+
InChIKeyVSQJPCFECTXLIY-VYUKIJHXSA-N
MW252.31 g/mol
LogP0.48
Rot. Bonds8

About (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol

(2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol (PubChem CID 102532219) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol.

Molecular Properties

Compound Name(2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol
PubChem CID102532219
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol
SMILESOC/C=C/C(/C=C/CO)=C(/C=C/CO)/C=C/CO
InChIInChI=1S/C14H20O4/c15-9-1-5-13(6-2-10-16)14(7-3-11-17)8-4-12-18/h1-8,15-18H,9-12H2/b5-1+,6-2+,7-3+,8-4+
InChIKeyVSQJPCFECTXLIY-VYUKIJHXSA-N
XLogP0.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 175978360
CID 175978360
(2E)-penta-2,4-diene-1,4-diol
CID 87933185
(2Z)-4-fluoropenta-2,4-dien-1-ol
CID 147076442
(E)-4-hydroxybut-2-enoate
CID 19770800
(2Z,4Z,5Z)-4-(1-methoxyethylidene)hepta-2,5-dien-1-ol
CID 129145792
(2E,4E)-hexa-2,4-diene-1,6-diol
CID 6440316
(213C)octa-2,6-diene-1,8-diol
CID 57064560
(2E,4E)-4-methylhepta-2,4-dien-1-ol
CID 10654230
(2Z,4E)-4-sulfanylhepta-2,4,6-trien-1-ol
CID 143508047
(E)-5-hydroxypent-3-enenitrile
CID 15256586
(2Z,4E)-4-propan-2-ylhexa-2,4-diene-1,5-diol
CID 59007348
(E)-2-amino-6-hydroxy-3-oxohex-4-enamide
CID 174795380

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol?
The IUPAC name of (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol (CID 102532219) is (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol.
What is the SMILES notation for (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol?
The canonical SMILES for (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol is OC/C=C/C(/C=C/CO)=C(/C=C/CO)/C=C/CO.
What is the InChIKey of (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol?
The InChIKey is VSQJPCFECTXLIY-VYUKIJHXSA-N. The full InChI is InChI=1S/C14H20O4/c15-9-1-5-13(6-2-10-16)14(7-3-11-17)8-4-12-18/h1-8,15-18H,9-12H2/b5-1+,6-2+,7-3+,8-4+.
What are the key properties of (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol?
(2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol has a molecular weight of 252.31 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4,5-bis[(E)-3-hydroxyprop-1-enyl]octa-2,4,6-triene-1,8-diol is sourced from PubChem (CID 102532219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).