1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane

C13H21Cl — CID 130917909

IUPAC1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane
SMILESClC1CCCCC(CC2=CCCC2)C1
InChIInChI=1S/C13H21Cl/c14-13-8-4-3-7-12(10-13)9-11-5-1-2-6-11/h5,12-13H,1-4,6-10H2
InChIKeyCCNDYPHEBKGURT-UHFFFAOYSA-N
MW212.76 g/mol
LogP4.67
Rot. Bonds2

About 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane

1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane (PubChem CID 130917909) has the molecular formula C13H21Cl and a molecular weight of 212.76 g/mol. Its IUPAC name is 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane
PubChem CID130917909
Molecular FormulaC13H21Cl
Molecular Weight212.76 g/mol
Exact Mass212.13
IUPAC Name1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane
SMILESClC1CCCCC(CC2=CCCC2)C1
InChIInChI=1S/C13H21Cl/c14-13-8-4-3-7-12(10-13)9-11-5-1-2-6-11/h5,12-13H,1-4,6-10H2
InChIKeyCCNDYPHEBKGURT-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.76
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane?
The IUPAC name of 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane (CID 130917909) is 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane.
What is the SMILES notation for 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane?
The canonical SMILES for 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane is ClC1CCCCC(CC2=CCCC2)C1.
What is the InChIKey of 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane?
The InChIKey is CCNDYPHEBKGURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl/c14-13-8-4-3-7-12(10-13)9-11-5-1-2-6-11/h5,12-13H,1-4,6-10H2.
What are the key properties of 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane?
1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane has a molecular weight of 212.76 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane is sourced from PubChem (CID 130917909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).