(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C14H26 — CID 95479599

IUPAC(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC[C@H]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H26/c1-2-3-6-12-9-10-13-7-4-5-8-14(13)11-12/h12-14H,2-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyVYMIQGUNEIJWAR-BFHYXJOUSA-N
MW194.36 g/mol
LogP4.78
Rot. Bonds3

About (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 95479599) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID95479599
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC[C@H]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H26/c1-2-3-6-12-9-10-13-7-4-5-8-14(13)11-12/h12-14H,2-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyVYMIQGUNEIJWAR-BFHYXJOUSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594
(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-5-(3-ethylcyclohexyl)cyclopentadecane
CID 58552665
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
3-propylbicyclo[4.2.0]octane
CID 145186098
1-cyclohexyl-4-nonylcyclohexane
CID 56627592

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 95479599) is (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC[C@H]1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is VYMIQGUNEIJWAR-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H26/c1-2-3-6-12-9-10-13-7-4-5-8-14(13)11-12/h12-14H,2-11H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 194.36 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 95479599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).