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

C15H28O — CID 171648957

IUPACethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC.CC.CC1=CC=C(OC(C)C)CC=C1
InChIInChI=1S/C11H16O.2C2H6/c1-9(2)12-11-6-4-5-10(3)7-8-11;2*1-2/h4-5,7-9H,6H2,1-3H3;2*1-2H3
InChIKeyBWFCDDKUQAJOAV-UHFFFAOYSA-N
MW224.39 g/mol
LogP5.25
Rot. Bonds2

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

ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene (PubChem CID 171648957) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
PubChem CID171648957
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Nameethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC.CC.CC1=CC=C(OC(C)C)CC=C1
InChIInChI=1S/C11H16O.2C2H6/c1-9(2)12-11-6-4-5-10(3)7-8-11;2*1-2/h4-5,7-9H,6H2,1-3H3;2*1-2H3
InChIKeyBWFCDDKUQAJOAV-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The IUPAC name of ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene (CID 171648957) is ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The canonical SMILES for ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene is CC.CC.CC1=CC=C(OC(C)C)CC=C1.
What is the InChIKey of ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The InChIKey is BWFCDDKUQAJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.2C2H6/c1-9(2)12-11-6-4-5-10(3)7-8-11;2*1-2/h4-5,7-9H,6H2,1-3H3;2*1-2H3.
What are the key properties of ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene has a molecular weight of 224.39 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene is sourced from PubChem (CID 171648957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).