4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate

C16H21ClO2 — CID 174674855

IUPAC4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate
SMILESCC1CC1(C)CCCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-12-11-16(12,2)8-3-4-9-19-15(18)13-6-5-7-14(17)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyNONNTZHLLRKYNZ-UHFFFAOYSA-N
MW280.79 g/mol
LogP4.71
Rot. Bonds6

About 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate

4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate (PubChem CID 174674855) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate.

Molecular Properties

Compound Name4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate
PubChem CID174674855
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate
SMILESCC1CC1(C)CCCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-12-11-16(12,2)8-3-4-9-19-15(18)13-6-5-7-14(17)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyNONNTZHLLRKYNZ-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-chlorobenzoate
CID 527808
4-bromobutyl 3-chlorobenzoate
CID 12029497
3-(2,3-dimethylcyclopropyl)propyl 3-chlorobenzoate
CID 174674888
2-bromoethyl 3-chlorobenzoate
CID 21411127
(2-methylcyclopropyl)methyl 3-chlorobenzoate
CID 86890031
2-propoxyethyl 3-chlorobenzoate
CID 71145499
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate?
The IUPAC name of 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate (CID 174674855) is 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate.
What is the SMILES notation for 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate?
The canonical SMILES for 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate is CC1CC1(C)CCCCOC(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate?
The InChIKey is NONNTZHLLRKYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-12-11-16(12,2)8-3-4-9-19-15(18)13-6-5-7-14(17)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3.
What are the key properties of 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate?
4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate has a molecular weight of 280.79 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate is sourced from PubChem (CID 174674855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).