1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone

C9H12O2 — CID 67944620

IUPAC1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone
SMILESCO[C@]1(C(C)=O)C=CC=CC1
InChIInChI=1S/C9H12O2/c1-8(10)9(11-2)6-4-3-5-7-9/h3-6H,7H2,1-2H3/t9-/m1/s1
InChIKeyZVKFGBJZBGLRQK-SECBINFHSA-N
MW152.19 g/mol
LogP1.48
Rot. Bonds2

About 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone

1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 67944620) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone
PubChem CID67944620
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone
SMILESCO[C@]1(C(C)=O)C=CC=CC1
InChIInChI=1S/C9H12O2/c1-8(10)9(11-2)6-4-3-5-7-9/h3-6H,7H2,1-2H3/t9-/m1/s1
InChIKeyZVKFGBJZBGLRQK-SECBINFHSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone (CID 67944620) is 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone is CO[C@]1(C(C)=O)C=CC=CC1.
What is the InChIKey of 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is ZVKFGBJZBGLRQK-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O2/c1-8(10)9(11-2)6-4-3-5-7-9/h3-6H,7H2,1-2H3/t9-/m1/s1.
What are the key properties of 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone?
1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 152.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-methoxycyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 67944620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).