bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane

C17H28 — CID 165090077

IUPACbicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane
SMILESC.C.C/C=C1\C=CC(C)C1.C1=CC2C=CC1C2
InChIInChI=1S/C8H12.C7H8.2CH4/c1-3-8-5-4-7(2)6-8;1-2-7-4-3-6(1)5-7;;/h3-5,7H,6H2,1-2H3;1-4,6-7H,5H2;2*1H4/b8-3+;;;
InChIKeyWNXLRZWTRANSSV-UYDUTXMUSA-N
MW232.41 g/mol
LogP5.55
Rot. Bonds

About bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane

bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane (PubChem CID 165090077) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane
PubChem CID165090077
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane
SMILESC.C.C/C=C1\C=CC(C)C1.C1=CC2C=CC1C2
InChIInChI=1S/C8H12.C7H8.2CH4/c1-3-8-5-4-7(2)6-8;1-2-7-4-3-6(1)5-7;;/h3-5,7H,6H2,1-2H3;1-4,6-7H,5H2;2*1H4/b8-3+;;;
InChIKeyWNXLRZWTRANSSV-UYDUTXMUSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.55
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

(5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene
CID 70325778
bicyclo[2.2.1]hepta-2,5-diene;3-ethenyl-5-methylcyclopentene
CID 159756335
1,2-dibromo-5-methylcyclohexa-1,3-diene
CID 163708440
1,2-bis(ethenyl)-5-methylcyclohexa-1,3-diene
CID 145377797
(5R)-2-chloro-1,5-dimethylcyclohexa-1,3-diene
CID 130391076
bicyclo[2.2.1]hepta-2,5-diene;bicyclo[2.2.2]octa-2,5-diene
CID 167623145
2-methyl-1,2-dihydrotriphenylene
CID 145204096
3,6-dimethyl-6,7-dihydro-1-benzothiophene
CID 143335332
9-methyl-2λ3-iodabicyclo[4.4.0]deca-1(6),2,4,7-tetraene
CID 142165770
CID 89168186
CID 89168186
bis(bicyclo[2.2.1]hepta-2,5-diene);tetrachlororuthenium
CID 19690374
2,7-dimethyl-1,2,5,6-tetrahydrophenanthrene
CID 143534934

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane (CID 165090077) is bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane is C.C.C/C=C1\C=CC(C)C1.C1=CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane?
The InChIKey is WNXLRZWTRANSSV-UYDUTXMUSA-N. The full InChI is InChI=1S/C8H12.C7H8.2CH4/c1-3-8-5-4-7(2)6-8;1-2-7-4-3-6(1)5-7;;/h3-5,7H,6H2,1-2H3;1-4,6-7H,5H2;2*1H4/b8-3+;;;.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane?
bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane has a molecular weight of 232.41 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene;(3Z)-3-ethylidene-5-methylcyclopentene;methane is sourced from PubChem (CID 165090077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).