2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene

C11H16O — CID 143886571

IUPAC2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CCC=C(OC(C)C)C=C1
InChIInChI=1S/C11H16O/c1-9(2)12-11-6-4-5-10(3)7-8-11/h5-9H,4H2,1-3H3
InChIKeyHOMCVHWAOVZOSL-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.20
Rot. Bonds2

About 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene

2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene (PubChem CID 143886571) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene
PubChem CID143886571
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CCC=C(OC(C)C)C=C1
InChIInChI=1S/C11H16O/c1-9(2)12-11-6-4-5-10(3)7-8-11/h5-9H,4H2,1-3H3
InChIKeyHOMCVHWAOVZOSL-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene?
The IUPAC name of 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene (CID 143886571) is 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene.
What is the SMILES notation for 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene?
The canonical SMILES for 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene is CC1=CCC=C(OC(C)C)C=C1.
What is the InChIKey of 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene?
The InChIKey is HOMCVHWAOVZOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-9(2)12-11-6-4-5-10(3)7-8-11/h5-9H,4H2,1-3H3.
What are the key properties of 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene?
2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene has a molecular weight of 164.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene is sourced from PubChem (CID 143886571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).