1-chloro-3-(3-propylphenyl)cycloheptane

C16H23Cl — CID 116545888

IUPAC1-chloro-3-(3-propylphenyl)cycloheptane
SMILESCCCc1cccc(C2CCCCC(Cl)C2)c1
InChIInChI=1S/C16H23Cl/c1-2-6-13-7-5-9-14(11-13)15-8-3-4-10-16(17)12-15/h5,7,9,11,15-16H,2-4,6,8,10,12H2,1H3
InChIKeyJBBRKNZYBFKGEH-UHFFFAOYSA-N
MW250.81 g/mol
LogP5.29
Rot. Bonds3

About 1-chloro-3-(3-propylphenyl)cycloheptane

1-chloro-3-(3-propylphenyl)cycloheptane (PubChem CID 116545888) has the molecular formula C16H23Cl and a molecular weight of 250.81 g/mol. Its IUPAC name is 1-chloro-3-(3-propylphenyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-3-(3-propylphenyl)cycloheptane
PubChem CID116545888
Molecular FormulaC16H23Cl
Molecular Weight250.81 g/mol
Exact Mass250.15
IUPAC Name1-chloro-3-(3-propylphenyl)cycloheptane
SMILESCCCc1cccc(C2CCCCC(Cl)C2)c1
InChIInChI=1S/C16H23Cl/c1-2-6-13-7-5-9-14(11-13)15-8-3-4-10-16(17)12-15/h5,7,9,11,15-16H,2-4,6,8,10,12H2,1H3
InChIKeyJBBRKNZYBFKGEH-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-propylphenyl)cycloheptane?
The IUPAC name of 1-chloro-3-(3-propylphenyl)cycloheptane (CID 116545888) is 1-chloro-3-(3-propylphenyl)cycloheptane.
What is the SMILES notation for 1-chloro-3-(3-propylphenyl)cycloheptane?
The canonical SMILES for 1-chloro-3-(3-propylphenyl)cycloheptane is CCCc1cccc(C2CCCCC(Cl)C2)c1.
What is the InChIKey of 1-chloro-3-(3-propylphenyl)cycloheptane?
The InChIKey is JBBRKNZYBFKGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl/c1-2-6-13-7-5-9-14(11-13)15-8-3-4-10-16(17)12-15/h5,7,9,11,15-16H,2-4,6,8,10,12H2,1H3.
What are the key properties of 1-chloro-3-(3-propylphenyl)cycloheptane?
1-chloro-3-(3-propylphenyl)cycloheptane has a molecular weight of 250.81 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-propylphenyl)cycloheptane is sourced from PubChem (CID 116545888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).