5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol

C8H10O2 — CID 143593276

IUPAC5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol
SMILESOCC1=CCC=C(O)C=C1
InChIInChI=1S/C8H10O2/c9-6-7-2-1-3-8(10)5-4-7/h2-5,9-10H,1,6H2
InChIKeyFRKAKLHKZJZLLR-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.31
Rot. Bonds1

About 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol

5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol (PubChem CID 143593276) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol
PubChem CID143593276
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol
SMILESOCC1=CCC=C(O)C=C1
InChIInChI=1S/C8H10O2/c9-6-7-2-1-3-8(10)5-4-7/h2-5,9-10H,1,6H2
InChIKeyFRKAKLHKZJZLLR-UHFFFAOYSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol?
The IUPAC name of 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol (CID 143593276) is 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol.
What is the SMILES notation for 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol?
The canonical SMILES for 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol is OCC1=CCC=C(O)C=C1.
What is the InChIKey of 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol?
The InChIKey is FRKAKLHKZJZLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-6-7-2-1-3-8(10)5-4-7/h2-5,9-10H,1,6H2.
What are the key properties of 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol?
5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol has a molecular weight of 138.17 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)cyclohepta-1,4,6-trien-1-ol is sourced from PubChem (CID 143593276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).