1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C13H24 — CID 167543521

IUPAC1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCC1CCC2C(CC)CCC12
InChIInChI=1S/C13H24/c1-3-5-11-7-9-12-10(4-2)6-8-13(11)12/h10-13H,3-9H2,1-2H3
InChIKeySFAKSJVEJJXYMP-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.25
Rot. Bonds3

About 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 167543521) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID167543521
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCC1CCC2C(CC)CCC12
InChIInChI=1S/C13H24/c1-3-5-11-7-9-12-10(4-2)6-8-13(11)12/h10-13H,3-9H2,1-2H3
InChIKeySFAKSJVEJJXYMP-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-methyl-5-[(1R)-2-propylcyclobutyl]bicyclo[4.2.0]octane
CID 163492978
1-ethyl-2-(2-ethylcyclopropyl)cyclobutane
CID 123502965
1-ethyl-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 143342565
(2-ethyl-5-propylcyclopentyl)silane
CID 123996970
(1R)-1-ethyl-2-propylcyclohexane
CID 142312859
2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine
CID 134174348
2-cyclobutyl-5-(2-ethylcyclobutyl)bicyclo[4.2.0]octane
CID 165003699
1-ethyl-2-[2-(5-nitrosopentyl)cyclobutyl]cyclobutane
CID 90139041
trans-(1R,2R)-1,2-diethylcyclobutane
CID 59110889
2-methyl-1,3-dipropylcyclopentane
CID 90887551
ethane;(2S)-1-ethyl-2-propylcyclohexane
CID 143012565
1-cyclobutyl-2-ethylcyclobutane
CID 123211451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 167543521) is 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCC1CCC2C(CC)CCC12.
What is the InChIKey of 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is SFAKSJVEJJXYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-3-5-11-7-9-12-10(4-2)6-8-13(11)12/h10-13H,3-9H2,1-2H3.
What are the key properties of 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 180.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 167543521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).