1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane

C18H28 — CID 139603065

IUPAC1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane
SMILESC=C(CCC12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C18H28/c1-14(18-10-5-16(13-18)6-11-18)2-7-17-8-3-15(12-17)4-9-17/h15-16H,1-13H2
InChIKeyBLVACCLWLDOFSH-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.48
Rot. Bonds4

About 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane

1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane (PubChem CID 139603065) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane
PubChem CID139603065
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane
SMILESC=C(CCC12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C18H28/c1-14(18-10-5-16(13-18)6-11-18)2-7-17-8-3-15(12-17)4-9-17/h15-16H,1-13H2
InChIKeyBLVACCLWLDOFSH-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(1-bicyclo[2.2.1]heptanyl)propanoic acid
CID 70398631
4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid
CID 57052815
1-(2-cyclopentylethyl)bicyclo[2.2.1]heptane
CID 173147760
ethane;1-ethylbicyclo[2.2.1]heptane
CID 168937878
1-(1-bicyclo[2.2.1]heptanyl)prop-2-en-1-one
CID 139998340
bicyclo[2.2.1]heptane-1-carbonyl bromide
CID 21489193
1-but-2-en-2-ylbicyclo[2.2.1]heptane
CID 141329394
CID 170607499
CID 170607499
1-propylbicyclo[3.3.1]nonane
CID 23320022
1-bicyclo[2.2.1]heptanylmethanesulfonyl chloride
CID 119031417
1-propyl-3-azabicyclo[3.2.1]octane
CID 84763453
1-bicyclo[3.2.1]octanylmethanesulfonic acid
CID 123397276

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane?
The IUPAC name of 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane (CID 139603065) is 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane is C=C(CCC12CCC(CC1)C2)C12CCC(CC1)C2.
What is the InChIKey of 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane?
The InChIKey is BLVACCLWLDOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-14(18-10-5-16(13-18)6-11-18)2-7-17-8-3-15(12-17)4-9-17/h15-16H,1-13H2.
What are the key properties of 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane?
1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane has a molecular weight of 244.42 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-bicyclo[2.2.1]heptanyl)but-3-enyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 139603065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).