pentyl 1-chlorocyclopropane-1-carboxylate

C9H15ClO2 — CID 164737985

IUPACpentyl 1-chlorocyclopropane-1-carboxylate
SMILESCCCCCOC(=O)C1(Cl)CC1
InChIInChI=1S/C9H15ClO2/c1-2-3-4-7-12-8(11)9(10)5-6-9/h2-7H2,1H3
InChIKeySMMOXNPZMFNZFE-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.49
Rot. Bonds5

About pentyl 1-chlorocyclopropane-1-carboxylate

pentyl 1-chlorocyclopropane-1-carboxylate (PubChem CID 164737985) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is pentyl 1-chlorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namepentyl 1-chlorocyclopropane-1-carboxylate
PubChem CID164737985
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namepentyl 1-chlorocyclopropane-1-carboxylate
SMILESCCCCCOC(=O)C1(Cl)CC1
InChIInChI=1S/C9H15ClO2/c1-2-3-4-7-12-8(11)9(10)5-6-9/h2-7H2,1H3
InChIKeySMMOXNPZMFNZFE-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentyl 1-chlorocyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443
octyl 1-cyanocyclopropane-1-carboxylate
CID 86056759

Frequently Asked Questions

What is the IUPAC name of pentyl 1-chlorocyclopropane-1-carboxylate?
The IUPAC name of pentyl 1-chlorocyclopropane-1-carboxylate (CID 164737985) is pentyl 1-chlorocyclopropane-1-carboxylate.
What is the SMILES notation for pentyl 1-chlorocyclopropane-1-carboxylate?
The canonical SMILES for pentyl 1-chlorocyclopropane-1-carboxylate is CCCCCOC(=O)C1(Cl)CC1.
What is the InChIKey of pentyl 1-chlorocyclopropane-1-carboxylate?
The InChIKey is SMMOXNPZMFNZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-2-3-4-7-12-8(11)9(10)5-6-9/h2-7H2,1H3.
What are the key properties of pentyl 1-chlorocyclopropane-1-carboxylate?
pentyl 1-chlorocyclopropane-1-carboxylate has a molecular weight of 190.67 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-chlorocyclopropane-1-carboxylate is sourced from PubChem (CID 164737985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).