methyl 4-[4-(1-chloropentyl)phenyl]butanoate

C16H23ClO2 — CID 10826801

IUPACmethyl 4-[4-(1-chloropentyl)phenyl]butanoate
SMILESCCCCC(Cl)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C16H23ClO2/c1-3-4-7-15(17)14-11-9-13(10-12-14)6-5-8-16(18)19-2/h9-12,15H,3-8H2,1-2H3
InChIKeyBOTFTHGOMKFJRA-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.65
Rot. Bonds8

About methyl 4-[4-(1-chloropentyl)phenyl]butanoate

methyl 4-[4-(1-chloropentyl)phenyl]butanoate (PubChem CID 10826801) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is methyl 4-[4-(1-chloropentyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-chloropentyl)phenyl]butanoate
PubChem CID10826801
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Namemethyl 4-[4-(1-chloropentyl)phenyl]butanoate
SMILESCCCCC(Cl)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C16H23ClO2/c1-3-4-7-15(17)14-11-9-13(10-12-14)6-5-8-16(18)19-2/h9-12,15H,3-8H2,1-2H3
InChIKeyBOTFTHGOMKFJRA-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.65
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

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CID 139968013
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-(4-hexylanilino)butanoate
CID 142177665
methyl 4-[4-(1-azidopropyl)phenyl]butanoate
CID 10635156
methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
CID 10734491
methyl 6-(3-octan-4-ylphenyl)hexanoate
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CID 98033395

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-chloropentyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-chloropentyl)phenyl]butanoate (CID 10826801) is methyl 4-[4-(1-chloropentyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-chloropentyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-chloropentyl)phenyl]butanoate is CCCCC(Cl)c1ccc(CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(1-chloropentyl)phenyl]butanoate?
The InChIKey is BOTFTHGOMKFJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-3-4-7-15(17)14-11-9-13(10-12-14)6-5-8-16(18)19-2/h9-12,15H,3-8H2,1-2H3.
What are the key properties of methyl 4-[4-(1-chloropentyl)phenyl]butanoate?
methyl 4-[4-(1-chloropentyl)phenyl]butanoate has a molecular weight of 282.81 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-chloropentyl)phenyl]butanoate is sourced from PubChem (CID 10826801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).