6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C35H38 — CID 159418780

IUPAC6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCC/C=C/c1cccc2c3c(ccc12)-c1ccc2c(/C=C/CCCCC)cccc2c1C3
InChIInChI=1S/C35H38/c1-3-5-7-9-11-15-26-17-13-19-30-28(26)21-23-32-33-24-22-29-27(16-12-10-8-6-4-2)18-14-20-31(29)35(33)25-34(30)32/h11-24H,3-10,25H2,1-2H3/b15-11+,16-12+
InChIKeyCHRWADCAJJZBFP-JOBJLJCHSA-N
MW458.69 g/mol
LogP10.75
Rot. Bonds10

About 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 159418780) has the molecular formula C35H38 and a molecular weight of 458.69 g/mol. Its IUPAC name is 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID159418780
Molecular FormulaC35H38
Molecular Weight458.69 g/mol
Exact Mass458.30
IUPAC Name6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCC/C=C/c1cccc2c3c(ccc12)-c1ccc2c(/C=C/CCCCC)cccc2c1C3
InChIInChI=1S/C35H38/c1-3-5-7-9-11-15-26-17-13-19-30-28(26)21-23-32-33-24-22-29-27(16-12-10-8-6-4-2)18-14-20-31(29)35(33)25-34(30)32/h11-24H,3-10,25H2,1-2H3/b15-11+,16-12+
InChIKeyCHRWADCAJJZBFP-JOBJLJCHSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 159418780) is 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CCCCC/C=C/c1cccc2c3c(ccc12)-c1ccc2c(/C=C/CCCCC)cccc2c1C3.
What is the InChIKey of 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is CHRWADCAJJZBFP-JOBJLJCHSA-N. The full InChI is InChI=1S/C35H38/c1-3-5-7-9-11-15-26-17-13-19-30-28(26)21-23-32-33-24-22-29-27(16-12-10-8-6-4-2)18-14-20-31(29)35(33)25-34(30)32/h11-24H,3-10,25H2,1-2H3/b15-11+,16-12+.
What are the key properties of 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 458.69 g/mol, XLogP of 10.75, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis[(E)-hept-1-enyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 159418780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).