2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride

C10H15ClO — CID 14042479

IUPAC2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
SMILESCC1=CCCC(C)(C)C1C(=O)Cl
InChIInChI=1S/C10H15ClO/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3
InChIKeyGSFUDIFPBVZHBI-UHFFFAOYSA-N
MW186.68 g/mol
LogP3.13
Rot. Bonds1

About 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride

2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride (PubChem CID 14042479) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride.

Molecular Properties

Compound Name2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
PubChem CID14042479
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
SMILESCC1=CCCC(C)(C)C1C(=O)Cl
InChIInChI=1S/C10H15ClO/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3
InChIKeyGSFUDIFPBVZHBI-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
CID 134872489
1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethylideneoxidanium
CID 76764090
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea
CID 4289432
3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid
CID 52997829
4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 141222182
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate
CID 142252434
(Z)-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enal
CID 20838852
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
The IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride (CID 14042479) is 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride.
What is the SMILES notation for 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
The canonical SMILES for 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride is CC1=CCCC(C)(C)C1C(=O)Cl.
What is the InChIKey of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
The InChIKey is GSFUDIFPBVZHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3.
What are the key properties of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride has a molecular weight of 186.68 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride is sourced from PubChem (CID 14042479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).