(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C21H40 — CID 54489022

IUPAC(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC[C@@H]1CC[C@@H]2CC(CCCCC)CCC2C1
InChIInChI=1S/C21H40/c1-3-5-7-9-11-19-13-15-20-16-18(10-8-6-4-2)12-14-21(20)17-19/h18-21H,3-17H2,1-2H3/t18?,19-,20-,21?/m1/s1
InChIKeyXUKPHPMVASTTMJ-JWFWCLOMSA-N
MW292.55 g/mol
LogP7.37
Rot. Bonds9

About (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 54489022) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID54489022
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Name(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC[C@@H]1CC[C@@H]2CC(CCCCC)CCC2C1
InChIInChI=1S/C21H40/c1-3-5-7-9-11-19-13-15-20-16-18(10-8-6-4-2)12-14-21(20)17-19/h18-21H,3-17H2,1-2H3/t18?,19-,20-,21?/m1/s1
InChIKeyXUKPHPMVASTTMJ-JWFWCLOMSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 139846520
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 54489022) is (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC[C@@H]1CC[C@@H]2CC(CCCCC)CCC2C1.
What is the InChIKey of (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XUKPHPMVASTTMJ-JWFWCLOMSA-N. The full InChI is InChI=1S/C21H40/c1-3-5-7-9-11-19-13-15-20-16-18(10-8-6-4-2)12-14-21(20)17-19/h18-21H,3-17H2,1-2H3/t18?,19-,20-,21?/m1/s1.
What are the key properties of (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 292.55 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 54489022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).