1-carbonochloridoyloxybutyl cyclopentanecarboxylate

C11H17ClO4 — CID 87135742

IUPAC1-carbonochloridoyloxybutyl cyclopentanecarboxylate
SMILESCCCC(OC(=O)Cl)OC(=O)C1CCCC1
InChIInChI=1S/C11H17ClO4/c1-2-5-9(16-11(12)14)15-10(13)8-6-3-4-7-8/h8-9H,2-7H2,1H3
InChIKeyJHBCKEFYFNIHOP-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.22
Rot. Bonds5

About 1-carbonochloridoyloxybutyl cyclopentanecarboxylate

1-carbonochloridoyloxybutyl cyclopentanecarboxylate (PubChem CID 87135742) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-carbonochloridoyloxybutyl cyclopentanecarboxylate.

Molecular Properties

Compound Name1-carbonochloridoyloxybutyl cyclopentanecarboxylate
PubChem CID87135742
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Name1-carbonochloridoyloxybutyl cyclopentanecarboxylate
SMILESCCCC(OC(=O)Cl)OC(=O)C1CCCC1
InChIInChI=1S/C11H17ClO4/c1-2-5-9(16-11(12)14)15-10(13)8-6-3-4-7-8/h8-9H,2-7H2,1H3
InChIKeyJHBCKEFYFNIHOP-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-carbonochloridoylperoxybutyl cyclopentanecarboxylate
CID 86598003
1-chlorobutyl cyclohexanecarboxylate
CID 67231020
1-chloropentyl cyclopentanecarboxylate
CID 174299638
1-chlorohexadecyl cyclohexanecarboxylate
CID 172567002
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
2,4-dimethylhexan-3-yl cyclopentanecarboxylate
CID 70668581
1-(propylamino)propan-2-yl cyclobutanecarboxylate
CID 82532634
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945
pentan-2-yl piperidine-4-carboxylate;hydrochloride
CID 156695662
2-(oxiran-2-yl)pentyl cyclohexanecarboxylate
CID 141343450

Frequently Asked Questions

What is the IUPAC name of 1-carbonochloridoyloxybutyl cyclopentanecarboxylate?
The IUPAC name of 1-carbonochloridoyloxybutyl cyclopentanecarboxylate (CID 87135742) is 1-carbonochloridoyloxybutyl cyclopentanecarboxylate.
What is the SMILES notation for 1-carbonochloridoyloxybutyl cyclopentanecarboxylate?
The canonical SMILES for 1-carbonochloridoyloxybutyl cyclopentanecarboxylate is CCCC(OC(=O)Cl)OC(=O)C1CCCC1.
What is the InChIKey of 1-carbonochloridoyloxybutyl cyclopentanecarboxylate?
The InChIKey is JHBCKEFYFNIHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO4/c1-2-5-9(16-11(12)14)15-10(13)8-6-3-4-7-8/h8-9H,2-7H2,1H3.
What are the key properties of 1-carbonochloridoyloxybutyl cyclopentanecarboxylate?
1-carbonochloridoyloxybutyl cyclopentanecarboxylate has a molecular weight of 248.71 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbonochloridoyloxybutyl cyclopentanecarboxylate is sourced from PubChem (CID 87135742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).