1,4-dioxaspiro[4.5]decane-8-carbonyl chloride

C9H13ClO3 — CID 53440507

IUPAC1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)C1CCC2(CC1)OCCO2
InChIInChI=1S/C9H13ClO3/c10-8(11)7-1-3-9(4-2-7)12-5-6-13-9/h7H,1-6H2
InChIKeyRNVLYGFZBWJGTQ-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.69
Rot. Bonds1

About 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride

1,4-dioxaspiro[4.5]decane-8-carbonyl chloride (PubChem CID 53440507) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
PubChem CID53440507
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)C1CCC2(CC1)OCCO2
InChIInChI=1S/C9H13ClO3/c10-8(11)7-1-3-9(4-2-7)12-5-6-13-9/h7H,1-6H2
InChIKeyRNVLYGFZBWJGTQ-UHFFFAOYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S)-1,4-dioxaspiro[4.4]nonane-8-carboxamide
CID 158487306
N-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112525319
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10777478
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-pyrrolidin-1-ylethanone
CID 102852261
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone
CID 66900433
N-(2,6-dimethylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112520650
2-[cyclopropyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]acetic acid
CID 65058158
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 102852264
5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one
CID 58562831
N-(1H-imidazol-2-yl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112524400

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The IUPAC name of 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride (CID 53440507) is 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The canonical SMILES for 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride is O=C(Cl)C1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The InChIKey is RNVLYGFZBWJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c10-8(11)7-1-3-9(4-2-7)12-5-6-13-9/h7H,1-6H2.
What are the key properties of 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
1,4-dioxaspiro[4.5]decane-8-carbonyl chloride has a molecular weight of 204.65 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decane-8-carbonyl chloride is sourced from PubChem (CID 53440507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).