(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate

C9H11ClO4 — CID 12664635

IUPAC(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate
SMILESCC1(C)CC(=O)C(Cl)(OC=O)C(=O)C1
InChIInChI=1S/C9H11ClO4/c1-8(2)3-6(12)9(10,14-5-11)7(13)4-8/h5H,3-4H2,1-2H3
InChIKeyNSDMYWAVYKSOQS-UHFFFAOYSA-N
MW218.64 g/mol
LogP1.05
Rot. Bonds2

About (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate

(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate (PubChem CID 12664635) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate.

Molecular Properties

Compound Name(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate
PubChem CID12664635
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Name(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate
SMILESCC1(C)CC(=O)C(Cl)(OC=O)C(=O)C1
InChIInChI=1S/C9H11ClO4/c1-8(2)3-6(12)9(10,14-5-11)7(13)4-8/h5H,3-4H2,1-2H3
InChIKeyNSDMYWAVYKSOQS-UHFFFAOYSA-N
XLogP1.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 7057168
6,6-dimethylcyclohept-2-ene-1,4-dione
CID 70336025
1,1-dimethylcyclopropane;(2,5-dioxopyrrolidin-1-yl) formate
CID 164604016
(4-methyl-2-oxooxan-4-yl) formate
CID 54294385
(3,4,4-trimethyl-5-oxooxolan-3-yl) formate
CID 126663955
(1R,9R)-4,4,10-trimethyltricyclo[7.3.1.01,6]trideca-6,10-diene-2,8-dione
CID 6932682
[4-(3,3,5,5-tetramethylcyclohexyl)phenyl] formate
CID 57051411
3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one
CID 13139357
(4-oxo-1-adamantyl) formate
CID 91330974
(3S)-3-methoxy-2,2,3-trimethylcyclobutan-1-one
CID 96581858
(4-hydroxy-2,6-dioxooxan-4-yl) formate
CID 153489332
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate?
The IUPAC name of (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate (CID 12664635) is (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate.
What is the SMILES notation for (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate?
The canonical SMILES for (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate is CC1(C)CC(=O)C(Cl)(OC=O)C(=O)C1.
What is the InChIKey of (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate?
The InChIKey is NSDMYWAVYKSOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4/c1-8(2)3-6(12)9(10,14-5-11)7(13)4-8/h5H,3-4H2,1-2H3.
What are the key properties of (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate?
(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate has a molecular weight of 218.64 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate is sourced from PubChem (CID 12664635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).