1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone

C12H17ClO3 — CID 23181758

IUPAC1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCCOC1(OCC)C=C(Cl)C=CC1C(C)=O
InChIInChI=1S/C12H17ClO3/c1-4-15-12(16-5-2)8-10(13)6-7-11(12)9(3)14/h6-8,11H,4-5H2,1-3H3
InChIKeyCWSZRIKQBUUNFD-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.65
Rot. Bonds5

About 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone

1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 23181758) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID23181758
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCCOC1(OCC)C=C(Cl)C=CC1C(C)=O
InChIInChI=1S/C12H17ClO3/c1-4-15-12(16-5-2)8-10(13)6-7-11(12)9(3)14/h6-8,11H,4-5H2,1-3H3
InChIKeyCWSZRIKQBUUNFD-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone (CID 23181758) is 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone is CCOC1(OCC)C=C(Cl)C=CC1C(C)=O.
What is the InChIKey of 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is CWSZRIKQBUUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-4-15-12(16-5-2)8-10(13)6-7-11(12)9(3)14/h6-8,11H,4-5H2,1-3H3.
What are the key properties of 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone?
1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 244.72 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6,6-diethoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 23181758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).