3,4,4a,5-tetrahydro-2H-chromene

C9H12O — CID 18678319

IUPAC3,4,4a,5-tetrahydro-2H-chromene
SMILESC1=CCC2CCCOC2=C1
InChIInChI=1S/C9H12O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,6,8H,3-5,7H2
InChIKeyCUEVICGNKLQJPW-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds

About 3,4,4a,5-tetrahydro-2H-chromene

3,4,4a,5-tetrahydro-2H-chromene (PubChem CID 18678319) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-chromene.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-chromene
PubChem CID18678319
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3,4,4a,5-tetrahydro-2H-chromene
SMILESC1=CCC2CCCOC2=C1
InChIInChI=1S/C9H12O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,6,8H,3-5,7H2
InChIKeyCUEVICGNKLQJPW-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-chromene?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-chromene (CID 18678319) is 3,4,4a,5-tetrahydro-2H-chromene.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-chromene?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-chromene is C1=CCC2CCCOC2=C1.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-chromene?
The InChIKey is CUEVICGNKLQJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,6,8H,3-5,7H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-chromene?
3,4,4a,5-tetrahydro-2H-chromene has a molecular weight of 136.19 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-chromene is sourced from PubChem (CID 18678319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).