1,1-bis(2-octyldodecyl)cyclopentane

C45H90 — CID 18757664

IUPAC1,1-bis(2-octyldodecyl)cyclopentane
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CC(CCCCCCCC)CCCCCCCCCC)CCCC1
InChIInChI=1S/C45H90/c1-5-9-13-17-21-23-27-31-37-43(35-29-25-19-15-11-7-3)41-45(39-33-34-40-45)42-44(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h43-44H,5-42H2,1-4H3
InChIKeyAXNXGUVZBKOXHT-UHFFFAOYSA-N
MW631.22 g/mol
LogP17.12
Rot. Bonds36

About 1,1-bis(2-octyldodecyl)cyclopentane

1,1-bis(2-octyldodecyl)cyclopentane (PubChem CID 18757664) has the molecular formula C45H90 and a molecular weight of 631.22 g/mol. Its IUPAC name is 1,1-bis(2-octyldodecyl)cyclopentane.

Molecular Properties

Compound Name1,1-bis(2-octyldodecyl)cyclopentane
PubChem CID18757664
Molecular FormulaC45H90
Molecular Weight631.22 g/mol
Exact Mass630.70
IUPAC Name1,1-bis(2-octyldodecyl)cyclopentane
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CC(CCCCCCCC)CCCCCCCCCC)CCCC1
InChIInChI=1S/C45H90/c1-5-9-13-17-21-23-27-31-37-43(35-29-25-19-15-11-7-3)41-45(39-33-34-40-45)42-44(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h43-44H,5-42H2,1-4H3
InChIKeyAXNXGUVZBKOXHT-UHFFFAOYSA-N
XLogP17.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-octyldodecyl)cyclopentane?
The IUPAC name of 1,1-bis(2-octyldodecyl)cyclopentane (CID 18757664) is 1,1-bis(2-octyldodecyl)cyclopentane.
What is the SMILES notation for 1,1-bis(2-octyldodecyl)cyclopentane?
The canonical SMILES for 1,1-bis(2-octyldodecyl)cyclopentane is CCCCCCCCCCC(CCCCCCCC)CC1(CC(CCCCCCCC)CCCCCCCCCC)CCCC1.
What is the InChIKey of 1,1-bis(2-octyldodecyl)cyclopentane?
The InChIKey is AXNXGUVZBKOXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90/c1-5-9-13-17-21-23-27-31-37-43(35-29-25-19-15-11-7-3)41-45(39-33-34-40-45)42-44(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h43-44H,5-42H2,1-4H3.
What are the key properties of 1,1-bis(2-octyldodecyl)cyclopentane?
1,1-bis(2-octyldodecyl)cyclopentane has a molecular weight of 631.22 g/mol, XLogP of 17.12, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-octyldodecyl)cyclopentane is sourced from PubChem (CID 18757664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).