7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C20H38 — CID 53438681

IUPAC7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCCC2CCC(CCCC)CC12
InChIInChI=1S/C20H38/c1-3-5-7-8-11-18-12-9-13-19-15-14-17(10-6-4-2)16-20(18)19/h17-20H,3-16H2,1-2H3
InChIKeyJSFODJXKGRSKEU-UHFFFAOYSA-N
MW278.52 g/mol
LogP6.98
Rot. Bonds8

About 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 53438681) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID53438681
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCCC2CCC(CCCC)CC12
InChIInChI=1S/C20H38/c1-3-5-7-8-11-18-12-9-13-19-15-14-17(10-6-4-2)16-20(18)19/h17-20H,3-16H2,1-2H3
InChIKeyJSFODJXKGRSKEU-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 56.98
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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Related Compounds

1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54214621
1-nonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139911728
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1,3-diheptylcyclohexane
CID 19973333
1,2-diheptylcyclopentane
CID 102061720
1-octyl-2-pentylcyclopentane
CID 170668279
1-heptyl-2-pentylcyclopentane
CID 102061725
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 53438681) is 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CCCC2CCC(CCCC)CC12.
What is the InChIKey of 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is JSFODJXKGRSKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-3-5-7-8-11-18-12-9-13-19-15-14-17(10-6-4-2)16-20(18)19/h17-20H,3-16H2,1-2H3.
What are the key properties of 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 278.52 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 53438681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).