1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene

C80H156 — CID 173398786

IUPAC1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)CC1.CCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)CC1
InChIInChI=1S/C45H88.C35H68/c1-5-9-13-17-21-25-29-33-37-43-39-42-45(40-35-31-27-23-19-15-11-7-3,41-36-32-28-24-20-16-12-8-4)44(43)38-34-30-26-22-18-14-10-6-2;1-4-7-10-13-16-19-22-25-28-33-31-32-34(29-26-23-20-17-14-11-8-5-2)35(33)30-27-24-21-18-15-12-9-6-3/h5-42H2,1-4H3;33H,4-32H2,1-3H3
InChIKeyNRBYSLZFKSEDIF-UHFFFAOYSA-N
MW1118.13 g/mol
LogP30.47
Rot. Bonds63

About 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene

1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene (PubChem CID 173398786) has the molecular formula C80H156 and a molecular weight of 1118.13 g/mol. Its IUPAC name is 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene.

Molecular Properties

Compound Name1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene
PubChem CID173398786
Molecular FormulaC80H156
Molecular Weight1118.13 g/mol
Exact Mass1117.22
IUPAC Name1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)CC1.CCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)CC1
InChIInChI=1S/C45H88.C35H68/c1-5-9-13-17-21-25-29-33-37-43-39-42-45(40-35-31-27-23-19-15-11-7-3,41-36-32-28-24-20-16-12-8-4)44(43)38-34-30-26-22-18-14-10-6-2;1-4-7-10-13-16-19-22-25-28-33-31-32-34(29-26-23-20-17-14-11-8-5-2)35(33)30-27-24-21-18-15-12-9-6-3/h5-42H2,1-4H3;33H,4-32H2,1-3H3
InChIKeyNRBYSLZFKSEDIF-UHFFFAOYSA-N
XLogP30.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds63
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.13
LogP ≤ 530.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene?
The IUPAC name of 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene (CID 173398786) is 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene.
What is the SMILES notation for 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene?
The canonical SMILES for 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene is CCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)CC1.CCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)CC1.
What is the InChIKey of 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene?
The InChIKey is NRBYSLZFKSEDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88.C35H68/c1-5-9-13-17-21-25-29-33-37-43-39-42-45(40-35-31-27-23-19-15-11-7-3,41-36-32-28-24-20-16-12-8-4)44(43)38-34-30-26-22-18-14-10-6-2;1-4-7-10-13-16-19-22-25-28-33-31-32-34(29-26-23-20-17-14-11-8-5-2)35(33)30-27-24-21-18-15-12-9-6-3/h5-42H2,1-4H3;33H,4-32H2,1-3H3.
What are the key properties of 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene?
1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene has a molecular weight of 1118.13 g/mol, XLogP of 30.47, 63 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene is sourced from PubChem (CID 173398786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).