3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

C11H20O — CID 58839769

IUPAC3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC1COC2CC(C)CCC2C1
InChIInChI=1S/C11H20O/c1-8-3-4-10-5-9(2)7-12-11(10)6-8/h8-11H,3-7H2,1-2H3
InChIKeyGTRBCKSKSHIIKD-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.85
Rot. Bonds

About 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (PubChem CID 58839769) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.

Molecular Properties

Compound Name3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
PubChem CID58839769
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC1COC2CC(C)CCC2C1
InChIInChI=1S/C11H20O/c1-8-3-4-10-5-9(2)7-12-11(10)6-8/h8-11H,3-7H2,1-2H3
InChIKeyGTRBCKSKSHIIKD-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The IUPAC name of 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (CID 58839769) is 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.
What is the SMILES notation for 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The canonical SMILES for 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is CC1COC2CC(C)CCC2C1.
What is the InChIKey of 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The InChIKey is GTRBCKSKSHIIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-8-3-4-10-5-9(2)7-12-11(10)6-8/h8-11H,3-7H2,1-2H3.
What are the key properties of 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene has a molecular weight of 168.28 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is sourced from PubChem (CID 58839769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).