cyclohexyl 3-chlorobutanoate

C10H17ClO2 — CID 19736706

IUPACcyclohexyl 3-chlorobutanoate
SMILESCC(Cl)CC(=O)OC1CCCCC1
InChIInChI=1S/C10H17ClO2/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyKKOXUJZWJLCEKV-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.88
Rot. Bonds3

About cyclohexyl 3-chlorobutanoate

cyclohexyl 3-chlorobutanoate (PubChem CID 19736706) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is cyclohexyl 3-chlorobutanoate.

Molecular Properties

Compound Namecyclohexyl 3-chlorobutanoate
PubChem CID19736706
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Namecyclohexyl 3-chlorobutanoate
SMILESCC(Cl)CC(=O)OC1CCCCC1
InChIInChI=1S/C10H17ClO2/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyKKOXUJZWJLCEKV-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 3-cyclohexylbutanoate
CID 129263985
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cyclopentyl 4-hydroxy-3-(hydroxymethyl)butanoate
CID 156726795
cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclopentyl 2-(propan-2-ylamino)acetate
CID 45098593
cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate
CID 139957471
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
dicyclohexyl pentanedioate
CID 15593941
copper;cyclohexyl butanoate
CID 67654151
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-chlorobutanoate?
The IUPAC name of cyclohexyl 3-chlorobutanoate (CID 19736706) is cyclohexyl 3-chlorobutanoate.
What is the SMILES notation for cyclohexyl 3-chlorobutanoate?
The canonical SMILES for cyclohexyl 3-chlorobutanoate is CC(Cl)CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-chlorobutanoate?
The InChIKey is KKOXUJZWJLCEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3.
What are the key properties of cyclohexyl 3-chlorobutanoate?
cyclohexyl 3-chlorobutanoate has a molecular weight of 204.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-chlorobutanoate is sourced from PubChem (CID 19736706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).