[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate

C17H24O5 — CID 16720293

IUPAC[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CC(CO)(CO)Cc1ccccc1C
InChIInChI=1S/C17H24O5/c1-14-7-3-4-8-15(14)11-17(12-18,13-19)9-5-6-10-22-16(20)21-2/h3-8,18-19H,9-13H2,1-2H3/b6-5+
InChIKeyMDMWLAMEBRSWRJ-AATRIKPKSA-N
MW308.37 g/mol
LogP2.24
Rot. Bonds8

About [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate

[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate (PubChem CID 16720293) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate
PubChem CID16720293
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CC(CO)(CO)Cc1ccccc1C
InChIInChI=1S/C17H24O5/c1-14-7-3-4-8-15(14)11-17(12-18,13-19)9-5-6-10-22-16(20)21-2/h3-8,18-19H,9-13H2,1-2H3/b6-5+
InChIKeyMDMWLAMEBRSWRJ-AATRIKPKSA-N
XLogP2.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol
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[(E)-3-(2-fluorophenyl)prop-2-enyl] methyl carbonate
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2,3-dimethyl-2-[(2-methylphenyl)methyl]butan-1-ol
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acetic acid;ethane;formaldehyde;methyl acetate;(2-methylphenyl)methanol
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N-methoxy-4-(2-methylphenyl)butanamide
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[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135074749

Frequently Asked Questions

What is the IUPAC name of [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate?
The IUPAC name of [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate (CID 16720293) is [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate is COC(=O)OC/C=C/CC(CO)(CO)Cc1ccccc1C.
What is the InChIKey of [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate?
The InChIKey is MDMWLAMEBRSWRJ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H24O5/c1-14-7-3-4-8-15(14)11-17(12-18,13-19)9-5-6-10-22-16(20)21-2/h3-8,18-19H,9-13H2,1-2H3/b6-5+.
What are the key properties of [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate?
[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate has a molecular weight of 308.37 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate is sourced from PubChem (CID 16720293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).