3,4a-dimethyl-2,3,4,8a-tetrahydrochromene

C11H16O — CID 146246430

IUPAC3,4a-dimethyl-2,3,4,8a-tetrahydrochromene
SMILESCC1COC2C=CC=CC2(C)C1
InChIInChI=1S/C11H16O/c1-9-7-11(2)6-4-3-5-10(11)12-8-9/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWBVGPZAWSJCBGF-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.54
Rot. Bonds

About 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene

3,4a-dimethyl-2,3,4,8a-tetrahydrochromene (PubChem CID 146246430) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene.

Molecular Properties

Compound Name3,4a-dimethyl-2,3,4,8a-tetrahydrochromene
PubChem CID146246430
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name3,4a-dimethyl-2,3,4,8a-tetrahydrochromene
SMILESCC1COC2C=CC=CC2(C)C1
InChIInChI=1S/C11H16O/c1-9-7-11(2)6-4-3-5-10(11)12-8-9/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWBVGPZAWSJCBGF-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene?
The IUPAC name of 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene (CID 146246430) is 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene.
What is the SMILES notation for 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene?
The canonical SMILES for 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene is CC1COC2C=CC=CC2(C)C1.
What is the InChIKey of 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene?
The InChIKey is WBVGPZAWSJCBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-9-7-11(2)6-4-3-5-10(11)12-8-9/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene?
3,4a-dimethyl-2,3,4,8a-tetrahydrochromene has a molecular weight of 164.25 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a-dimethyl-2,3,4,8a-tetrahydrochromene is sourced from PubChem (CID 146246430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).