1,1-bis(prop-2-enyl)cycloheptane

C13H22 — CID 90742385

IUPAC1,1-bis(prop-2-enyl)cycloheptane
SMILESC=CCC1(CC=C)CCCCCC1
InChIInChI=1S/C13H22/c1-3-9-13(10-4-2)11-7-5-6-8-12-13/h3-4H,1-2,5-12H2
InChIKeyLBMWUZLQZAIBMG-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.48
Rot. Bonds4

About 1,1-bis(prop-2-enyl)cycloheptane

1,1-bis(prop-2-enyl)cycloheptane (PubChem CID 90742385) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,1-bis(prop-2-enyl)cycloheptane.

Molecular Properties

Compound Name1,1-bis(prop-2-enyl)cycloheptane
PubChem CID90742385
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1,1-bis(prop-2-enyl)cycloheptane
SMILESC=CCC1(CC=C)CCCCCC1
InChIInChI=1S/C13H22/c1-3-9-13(10-4-2)11-7-5-6-8-12-13/h3-4H,1-2,5-12H2
InChIKeyLBMWUZLQZAIBMG-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(prop-2-enyl)cycloheptane?
The IUPAC name of 1,1-bis(prop-2-enyl)cycloheptane (CID 90742385) is 1,1-bis(prop-2-enyl)cycloheptane.
What is the SMILES notation for 1,1-bis(prop-2-enyl)cycloheptane?
The canonical SMILES for 1,1-bis(prop-2-enyl)cycloheptane is C=CCC1(CC=C)CCCCCC1.
What is the InChIKey of 1,1-bis(prop-2-enyl)cycloheptane?
The InChIKey is LBMWUZLQZAIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-9-13(10-4-2)11-7-5-6-8-12-13/h3-4H,1-2,5-12H2.
What are the key properties of 1,1-bis(prop-2-enyl)cycloheptane?
1,1-bis(prop-2-enyl)cycloheptane has a molecular weight of 178.32 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(prop-2-enyl)cycloheptane is sourced from PubChem (CID 90742385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).