but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene

C39H62 — CID 164963838

IUPACbut-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.CC.CC.CC1CC2C=CC1C2.CC1CC2CC1C1C3C=CC(C3)C21.CC=CC
InChIInChI=1S/C13H18.C10H12.C8H12.C4H8.2C2H6/c1-7-4-10-6-11(7)13-9-3-2-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-4-7-2-3-8(6)5-7;1-3-4-2;2*1-2/h2-3,7-13H,4-6H2,1H3;1-2,4-5,7-10H,3,6H2;2-3,6-8H,4-5H2,1H3;3-4H,1-2H3;2*1-2H3
InChIKeyCEXAAAHFYBSSIZ-UHFFFAOYSA-N
MW530.93 g/mol
LogP11.34
Rot. Bonds

About but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene

but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 164963838) has the molecular formula C39H62 and a molecular weight of 530.93 g/mol. Its IUPAC name is but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Namebut-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID164963838
Molecular FormulaC39H62
Molecular Weight530.93 g/mol
Exact Mass530.49
IUPAC Namebut-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.CC.CC.CC1CC2C=CC1C2.CC1CC2CC1C1C3C=CC(C3)C21.CC=CC
InChIInChI=1S/C13H18.C10H12.C8H12.C4H8.2C2H6/c1-7-4-10-6-11(7)13-9-3-2-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-4-7-2-3-8(6)5-7;1-3-4-2;2*1-2/h2-3,7-13H,4-6H2,1H3;1-2,4-5,7-10H,3,6H2;2-3,6-8H,4-5H2,1H3;3-4H,1-2H3;2*1-2H3
InChIKeyCEXAAAHFYBSSIZ-UHFFFAOYSA-N
XLogP11.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene with MolForge

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Related Compounds

(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 45356248
(1S,2S,6S,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 98111802
tricyclo[5.2.1.02,6]deca-3,8-diene;zirconium
CID 173155873
platinum(2+);tricyclo[5.2.1.02,6]deca-3,8-diene;dibromide
CID 23454665
formaldehyde;tricyclo[5.2.1.02,6]deca-3,8-diene;zirconium
CID 173371153
(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
CID 169451262
nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 88698888
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
1,1'-biphenyl;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 173347258
acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 158792160
5-(2,4-dimethylcyclopentyl)bicyclo[2.2.1]hept-2-ene
CID 20708566
4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 174828034

Frequently Asked Questions

What is the IUPAC name of but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 164963838) is but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(C3)C2C1.CC.CC.CC1CC2C=CC1C2.CC1CC2CC1C1C3C=CC(C3)C21.CC=CC.
What is the InChIKey of but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is CEXAAAHFYBSSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C10H12.C8H12.C4H8.2C2H6/c1-7-4-10-6-11(7)13-9-3-2-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-4-7-2-3-8(6)5-7;1-3-4-2;2*1-2/h2-3,7-13H,4-6H2,1H3;1-2,4-5,7-10H,3,6H2;2-3,6-8H,4-5H2,1H3;3-4H,1-2H3;2*1-2H3.
What are the key properties of but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene?
but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 530.93 g/mol, XLogP of 11.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;ethane;5-methylbicyclo[2.2.1]hept-2-ene;9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 164963838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).