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

C14H25Cl — CID 70637827

IUPAC2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CCCCC2C1Cl
InChIInChI=1S/C14H25Cl/c1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)15/h11-14H,2-10H2,1H3
InChIKeyPCIYJRIOZWBSMU-UHFFFAOYSA-N
MW228.81 g/mol
LogP5.00
Rot. Bonds3

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

2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 70637827) has the molecular formula C14H25Cl and a molecular weight of 228.81 g/mol. Its IUPAC name is 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID70637827
Molecular FormulaC14H25Cl
Molecular Weight228.81 g/mol
Exact Mass228.16
IUPAC Name2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CCCCC2C1Cl
InChIInChI=1S/C14H25Cl/c1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)15/h11-14H,2-10H2,1H3
InChIKeyPCIYJRIOZWBSMU-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.81
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid
CID 53424399
1-(5-butylcyclopentadecyl)-2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552772
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
1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;propane
CID 143787282
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium
CID 169305029
(2-cyclohexyl-3-pentylcyclopentyl)cyclohexane
CID 58552183
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)
CID 23230200
1-[2-(2-methyl-5-pentylcyclopentyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 143902616
2-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552208
2-cyclohexyl-5-pentylcyclopentan-1-ol
CID 22937314
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 70637827) is 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CCCCC2C1Cl.
What is the InChIKey of 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is PCIYJRIOZWBSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25Cl/c1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)15/h11-14H,2-10H2,1H3.
What are the key properties of 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 228.81 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 70637827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).