1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone

C10H14O2 — CID 131861168

IUPAC1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCCOC1=CC=C(C(C)=O)CC1
InChIInChI=1S/C10H14O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4,6H,3,5,7H2,1-2H3
InChIKeyPEHLAZFSQYPXCM-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds3

About 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone

1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 131861168) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID131861168
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCCOC1=CC=C(C(C)=O)CC1
InChIInChI=1S/C10H14O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4,6H,3,5,7H2,1-2H3
InChIKeyPEHLAZFSQYPXCM-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone (CID 131861168) is 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone is CCOC1=CC=C(C(C)=O)CC1.
What is the InChIKey of 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is PEHLAZFSQYPXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 166.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 131861168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).