2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C16H22O4 — CID 126706619

IUPAC2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COC/C=C/c1ccc2c(c1)CC2
InChIInChI=1S/C16H22O4/c17-9-16(10-18,11-19)12-20-7-1-2-13-3-4-14-5-6-15(14)8-13/h1-4,8,17-19H,5-7,9-12H2/b2-1+
InChIKeyVQJWMFKWVSILBO-OWOJBTEDSA-N
MW278.35 g/mol
LogP0.78
Rot. Bonds8

About 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 126706619) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID126706619
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COC/C=C/c1ccc2c(c1)CC2
InChIInChI=1S/C16H22O4/c17-9-16(10-18,11-19)12-20-7-1-2-13-3-4-14-5-6-15(14)8-13/h1-4,8,17-19H,5-7,9-12H2/b2-1+
InChIKeyVQJWMFKWVSILBO-OWOJBTEDSA-N
XLogP0.78
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Related Compounds

3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 169475031
3-[(1Z,3Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)buta-1,3-dienyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58696689
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
(E)-2-methyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)hex-5-en-2-ol
CID 82478746
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-en-1-ol
CID 169453485
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 163718013
4-[3-[3-(4-hydroxyphenyl)prop-2-enoxy]prop-1-enyl]phenol
CID 57222494
[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-[[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-dimethylsilyl]oxy-dimethylsilane
CID 11731897
6-(4-hydroxybut-1-enyl)-2,3-dihydroinden-1-one
CID 170476722
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
CID 86034884

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 126706619) is 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)COC/C=C/c1ccc2c(c1)CC2.
What is the InChIKey of 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is VQJWMFKWVSILBO-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H22O4/c17-9-16(10-18,11-19)12-20-7-1-2-13-3-4-14-5-6-15(14)8-13/h1-4,8,17-19H,5-7,9-12H2/b2-1+.
What are the key properties of 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 278.35 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 126706619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).