2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride

C11H17ClO — CID 14593212

IUPAC2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride
SMILESO=C(Cl)C12CCCCC1CCCC2
InChIInChI=1S/C11H17ClO/c12-10(13)11-7-3-1-5-9(11)6-2-4-8-11/h9H,1-8H2
InChIKeyLPGRXJRDZJSOOP-UHFFFAOYSA-N
MW200.71 g/mol
LogP3.50
Rot. Bonds1

About 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride

2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride (PubChem CID 14593212) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride.

Molecular Properties

Compound Name2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride
PubChem CID14593212
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride
SMILESO=C(Cl)C12CCCCC1CCCC2
InChIInChI=1S/C11H17ClO/c12-10(13)11-7-3-1-5-9(11)6-2-4-8-11/h9H,1-8H2
InChIKeyLPGRXJRDZJSOOP-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethylbutyl)cyclohexanecarbonyl chloride
CID 10657125
Decahydronaphthalene-2-carbonyl chloride
CID 81877610
4-Tert-butylcyclohexanecarbonyl chloride
CID 2757269
Dicyclohexylacetylchloride
CID 18401576
Pinanoic acid chloride
CID 129797253
2,2,6-Trimethylcyclohexane-1-carbonyl chloride
CID 12729287
2,2,6,6-Tetramethylcyclohexane-1-carbonyl chloride
CID 12729288
2-Cyclohexyl-3,3-dimethylbutanoyl chloride
CID 12772264
2,6-Ditert-butylcyclohexane-1-carbonyl chloride
CID 12772266
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride
CID 14593211
(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride
CID 11499851
Decahydronaphthalene-2,7-dicarbonyl dichloride
CID 91714906

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride?
The IUPAC name of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride (CID 14593212) is 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride.
What is the SMILES notation for 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride?
The canonical SMILES for 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride is O=C(Cl)C12CCCCC1CCCC2.
What is the InChIKey of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride?
The InChIKey is LPGRXJRDZJSOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO/c12-10(13)11-7-3-1-5-9(11)6-2-4-8-11/h9H,1-8H2.
What are the key properties of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride?
2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride has a molecular weight of 200.71 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl chloride is sourced from PubChem (CID 14593212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).