4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium

C15H15ORe- — CID 145475750

IUPAC4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium
SMILESCC1C=CC=C([CH-]c2ccc(O)cc2)C=C1.[Re]
InChIInChI=1S/C15H15O.Re/c1-12-3-2-4-13(6-5-12)11-14-7-9-15(16)10-8-14;/h2-12,16H,1H3;/q-1;
InChIKeyZYWMCPZSAMZJEJ-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.63
Rot. Bonds2

About 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium

4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium (PubChem CID 145475750) has the molecular formula C15H15ORe- and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium.

Molecular Properties

Compound Name4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium
PubChem CID145475750
Molecular FormulaC15H15ORe-
Molecular Weight397.49 g/mol
Exact Mass398.07
IUPAC Name4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium
SMILESCC1C=CC=C([CH-]c2ccc(O)cc2)C=C1.[Re]
InChIInChI=1S/C15H15O.Re/c1-12-3-2-4-13(6-5-12)11-14-7-9-15(16)10-8-14;/h2-12,16H,1H3;/q-1;
InChIKeyZYWMCPZSAMZJEJ-UHFFFAOYSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium?
The IUPAC name of 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium (CID 145475750) is 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium.
What is the SMILES notation for 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium?
The canonical SMILES for 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium is CC1C=CC=C([CH-]c2ccc(O)cc2)C=C1.[Re].
What is the InChIKey of 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium?
The InChIKey is ZYWMCPZSAMZJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15O.Re/c1-12-3-2-4-13(6-5-12)11-14-7-9-15(16)10-8-14;/h2-12,16H,1H3;/q-1;.
What are the key properties of 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium?
4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium has a molecular weight of 397.49 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]phenol;rhenium is sourced from PubChem (CID 145475750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).