[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol

C19H22O3 — CID 121455480

IUPAC[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol
SMILESC(/C=C/c1ccccc1)=C\c1ccccc1.OCC(O)CO
InChIInChI=1S/C16H14.C3H8O3/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;4-1-3(6)2-5/h1-14H;3-6H,1-2H2/b13-7+,14-8+;
InChIKeyBOPFFGKEOQBXHJ-IOJPAMHKSA-N
MW298.38 g/mol
LogP2.75
Rot. Bonds5

About [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol

[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol (PubChem CID 121455480) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol.

Molecular Properties

Compound Name[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol
PubChem CID121455480
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol
SMILESC(/C=C/c1ccccc1)=C\c1ccccc1.OCC(O)CO
InChIInChI=1S/C16H14.C3H8O3/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;4-1-3(6)2-5/h1-14H;3-6H,1-2H2/b13-7+,14-8+;
InChIKeyBOPFFGKEOQBXHJ-IOJPAMHKSA-N
XLogP2.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
propane-1,2-diol;prop-1-enylbenzene
CID 161072622
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(4E,6E)-3-hydroxy-7-phenylhepta-4,6-dienoic acid
CID 23428026
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
(2S,3E,5E)-2-hydroxy-6-phenylhexa-3,5-dienoic acid
CID 102074553
(4E,6E)-7-phenylhepta-4,6-dien-1-ol
CID 134982496
CID 11087023
CID 11087023
azane;1,1'-biphenyl;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 88641143
(3S,4E,6E)-1,7-diphenylhepta-4,6-dien-3-ol
CID 5324474

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol?
The IUPAC name of [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol (CID 121455480) is [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol.
What is the SMILES notation for [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol?
The canonical SMILES for [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol is C(/C=C/c1ccccc1)=C\c1ccccc1.OCC(O)CO.
What is the InChIKey of [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol?
The InChIKey is BOPFFGKEOQBXHJ-IOJPAMHKSA-N. The full InChI is InChI=1S/C16H14.C3H8O3/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;4-1-3(6)2-5/h1-14H;3-6H,1-2H2/b13-7+,14-8+;.
What are the key properties of [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol?
[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol has a molecular weight of 298.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol is sourced from PubChem (CID 121455480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).