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

C11H16O — CID 171648958

IUPAC4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CC=C(OC(C)C)CC=C1
InChIInChI=1S/C11H16O/c1-9(2)12-11-6-4-5-10(3)7-8-11/h4-5,7-9H,6H2,1-3H3
InChIKeyPZJLNJZSZOOSDO-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.20
Rot. Bonds2

About 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene

4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene (PubChem CID 171648958) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
PubChem CID171648958
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CC=C(OC(C)C)CC=C1
InChIInChI=1S/C11H16O/c1-9(2)12-11-6-4-5-10(3)7-8-11/h4-5,7-9H,6H2,1-3H3
InChIKeyPZJLNJZSZOOSDO-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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Related Compounds

ethane;1-methyl-4-propan-2-yloxycyclohexa-1,3-diene
CID 144799120
4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen
CID 143190843
4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene
CID 142211796
6-propan-2-yloxy-1H-indene
CID 175850570
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CID 143275435
2-methyl-5-propan-2-yloxycyclohepta-1,3,5-triene
CID 143886571
4-methyl-1-(4-methylphenyl)sulfanylcyclohepta-1,3,5-triene
CID 144640370
ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate
CID 142308952
6-methyl-2,3-dihydroazocine
CID 123702190
1-(4-methylcyclohepta-1,3,5-trien-1-yl)naphthalene
CID 143924056
1-methyl-2-propan-2-ylcyclopenta-1,3-diene
CID 12500117
2-methyl-1-propan-2-ylcyclopenta-1,3-diene
CID 18914846

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The IUPAC name of 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene (CID 171648958) is 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene.
What is the SMILES notation for 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The canonical SMILES for 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene is CC1=CC=C(OC(C)C)CC=C1.
What is the InChIKey of 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The InChIKey is PZJLNJZSZOOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-9(2)12-11-6-4-5-10(3)7-8-11/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
4-methyl-1-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 4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene is sourced from PubChem (CID 171648958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).