1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone

C11H16O2 — CID 70313568

IUPAC1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
SMILESCCC1=C(C(C)=O)C[C@@H](OC)C=C1
InChIInChI=1S/C11H16O2/c1-4-9-5-6-10(13-3)7-11(9)8(2)12/h5-6,10H,4,7H2,1-3H3/t10-/m0/s1
InChIKeyRONIPPRXMUTZIC-JTQLQIEISA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds3

About 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone

1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 70313568) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
PubChem CID70313568
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
SMILESCCC1=C(C(C)=O)C[C@@H](OC)C=C1
InChIInChI=1S/C11H16O2/c1-4-9-5-6-10(13-3)7-11(9)8(2)12/h5-6,10H,4,7H2,1-3H3/t10-/m0/s1
InChIKeyRONIPPRXMUTZIC-JTQLQIEISA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone (CID 70313568) is 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone is CCC1=C(C(C)=O)C[C@@H](OC)C=C1.
What is the InChIKey of 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is RONIPPRXMUTZIC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16O2/c1-4-9-5-6-10(13-3)7-11(9)8(2)12/h5-6,10H,4,7H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone?
1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 70313568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).