2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride

C12H17ClO — CID 57318930

IUPAC2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride
SMILESCC1=CC2(CCC1)C(C(=O)Cl)C2(C)C
InChIInChI=1S/C12H17ClO/c1-8-5-4-6-12(7-8)9(10(13)14)11(12,2)3/h7,9H,4-6H2,1-3H3
InChIKeyGAENANKTIFJVMC-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.52
Rot. Bonds1

About 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride

2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride (PubChem CID 57318930) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride.

Molecular Properties

Compound Name2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride
PubChem CID57318930
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride
SMILESCC1=CC2(CCC1)C(C(=O)Cl)C2(C)C
InChIInChI=1S/C12H17ClO/c1-8-5-4-6-12(7-8)9(10(13)14)11(12,2)3/h7,9H,4-6H2,1-3H3
InChIKeyGAENANKTIFJVMC-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.52
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

3-(1,3-dimethylcyclohex-2-en-1-yl)-1,3-dimethylcyclohexene
CID 10751327
7-methylspiro[2.5]oct-7-ene
CID 86647583
1-(1,3-dimethylcyclohex-2-en-1-yl)-4-methylbenzene
CID 11637023
1,3-dimethylcyclopent-2-ene-1-carboxamide
CID 15577636
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
(4Z)-1,5-dimethylcyclooct-4-en-1-ol
CID 14267333
1,3-dimethylcyclohex-2-ene-1-carbonitrile
CID 13202021
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
4,4,4a,6-tetramethyl-3,7,8,9-tetrahydro-2H-benzo[7]annulene
CID 578397
(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
CID 11535664
(1S)-1-ethenyl-3-methylcyclohex-2-en-1-ol
CID 94037696
1,1,3,3-tetramethyl-2H-indene-2-carbonyl chloride
CID 101271421

Frequently Asked Questions

What is the IUPAC name of 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride?
The IUPAC name of 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride (CID 57318930) is 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride.
What is the SMILES notation for 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride?
The canonical SMILES for 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride is CC1=CC2(CCC1)C(C(=O)Cl)C2(C)C.
What is the InChIKey of 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride?
The InChIKey is GAENANKTIFJVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-8-5-4-6-12(7-8)9(10(13)14)11(12,2)3/h7,9H,4-6H2,1-3H3.
What are the key properties of 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride?
2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride has a molecular weight of 212.72 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethylspiro[2.5]oct-7-ene-1-carbonyl chloride is sourced from PubChem (CID 57318930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).