1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane

C21H48 — CID 161297906

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane
SMILESC1CC2CCCC2C1.C1CCCC1.CC.CC.CC.CC
InChIInChI=1S/C8H14.C5H10.4C2H6/c1-3-7-5-2-6-8(7)4-1;1-2-4-5-3-1;4*1-2/h7-8H,1-6H2;1-5H2;4*1-2H3
InChIKeyVHFIQUJMTMXDOU-UHFFFAOYSA-N
MW300.62 g/mol
LogP8.64
Rot. Bonds

About 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane

1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane (PubChem CID 161297906) has the molecular formula C21H48 and a molecular weight of 300.62 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane
PubChem CID161297906
Molecular FormulaC21H48
Molecular Weight300.62 g/mol
Exact Mass300.38
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane
SMILESC1CC2CCCC2C1.C1CCCC1.CC.CC.CC.CC
InChIInChI=1S/C8H14.C5H10.4C2H6/c1-3-7-5-2-6-8(7)4-1;1-2-4-5-3-1;4*1-2/h7-8H,1-6H2;1-5H2;4*1-2H3
InChIKeyVHFIQUJMTMXDOU-UHFFFAOYSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.62
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261
tricyclo[11.3.0.05,9]hexadecane
CID 154595560
1-cyclooctyl-5-methylcyclooctane;ethane
CID 157211813
1-cyclopentyl-5-methylcyclooctane;ethane;bis(methylcyclooctane)
CID 159863371
tricyclo[11.9.0.05,8]docosane
CID 123241919
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742
hexacyclo[23.22.0.05,20.08,15.028,44.032,40]heptatetracontane
CID 123895586
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane
CID 174450452

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane (CID 161297906) is 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane is C1CC2CCCC2C1.C1CCCC1.CC.CC.CC.CC.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane?
The InChIKey is VHFIQUJMTMXDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.C5H10.4C2H6/c1-3-7-5-2-6-8(7)4-1;1-2-4-5-3-1;4*1-2/h7-8H,1-6H2;1-5H2;4*1-2H3.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane?
1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane has a molecular weight of 300.62 g/mol, XLogP of 8.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropentalene;cyclopentane;ethane is sourced from PubChem (CID 161297906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).