3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene

C16H24 — CID 175624655

IUPAC3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCC1C=CCC1CC1CCC2C=CCC21
InChIInChI=1S/C16H24/c1-2-12-5-3-7-14(12)11-15-10-9-13-6-4-8-16(13)15/h3-6,12-16H,2,7-11H2,1H3
InChIKeyOYFLTBHCUWWHFO-UHFFFAOYSA-N
MW216.37 g/mol
LogP4.58
Rot. Bonds3

About 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene

3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 175624655) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID175624655
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Name3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCC1C=CCC1CC1CCC2C=CCC21
InChIInChI=1S/C16H24/c1-2-12-5-3-7-14(12)11-15-10-9-13-6-4-8-16(13)15/h3-6,12-16H,2,7-11H2,1H3
InChIKeyOYFLTBHCUWWHFO-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Dicyclopentadiene
CID 6492
Methylcyclopentadiene dimer
CID 3033878
2,5-Dimethyldicyclopentadiene
CID 3437714
4,7-Methanoindene, 3a,4,7,7a-tetrahydro-, endo-(+)-
CID 10176158
4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-, (3aalpha,4alpha,7alpha,7aalpha)-
CID 11815882
Bicyclo[2.2.1]hept-2-ene, 5-octyl-
CID 15701270
(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-Octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene
CID 11009055
5-endo-Hexyl-bicyclo(2.2.1)hept-2-ene
CID 21584940
Silphinene
CID 44567200
(-)-alpha-Isocomene
CID 57501472
1,2,3,3a,4,6a-Hexahydropentalene
CID 79127
Berkheyaradulene
CID 14034017

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene (CID 175624655) is 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene is CCC1C=CCC1CC1CCC2C=CCC21.
What is the InChIKey of 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is OYFLTBHCUWWHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24/c1-2-12-5-3-7-14(12)11-15-10-9-13-6-4-8-16(13)15/h3-6,12-16H,2,7-11H2,1H3.
What are the key properties of 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene?
3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 216.37 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclopent-3-en-1-yl)methyl]-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 175624655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).