8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene

C16H30 — CID 175589462

IUPAC8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
SMILESCCCCCC1(C)CCCC2CCCCC21
InChIInChI=1S/C16H30/c1-3-4-7-12-16(2)13-8-10-14-9-5-6-11-15(14)16/h14-15H,3-13H2,1-2H3
InChIKeyGEDMRUZUTLSJPT-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.56
Rot. Bonds4

About 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene

8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene (PubChem CID 175589462) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene.

Molecular Properties

Compound Name8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
PubChem CID175589462
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
SMILESCCCCCC1(C)CCCC2CCCCC21
InChIInChI=1S/C16H30/c1-3-4-7-12-16(2)13-8-10-14-9-5-6-11-15(14)16/h14-15H,3-13H2,1-2H3
InChIKeyGEDMRUZUTLSJPT-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.56
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-butyl-2-cyclohexylcyclohexan-1-amine
CID 55187524
7-heptylbicyclo[4.1.0]heptan-7-ol
CID 79331994
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
7-hexyl-7,8-dimethylbicyclo[4.2.0]octane
CID 163618137
(1R,2R,6S)-6-octylbicyclo[4.1.0]heptan-2-ol
CID 100968661
1-cyclopropyl-1-pentylcyclopropane
CID 173187185
5,5,8,8-tetrabutyl-6-cyclohexyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene
CID 90987651
N-[(1-octylcyclopentyl)methyl]cyclopropanamine
CID 63509236
trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile
CID 18643211
5-ethyl-1,10,14,15-tetramethyl-14-pentyltricyclo[11.4.0.05,9]heptadecane
CID 143723529
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
7-(2-methylpropyl)-1-pentylbicyclo[4.1.0]heptane
CID 123600415

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The IUPAC name of 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene (CID 175589462) is 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene.
What is the SMILES notation for 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The canonical SMILES for 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene is CCCCCC1(C)CCCC2CCCCC21.
What is the InChIKey of 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The InChIKey is GEDMRUZUTLSJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-3-4-7-12-16(2)13-8-10-14-9-5-6-11-15(14)16/h14-15H,3-13H2,1-2H3.
What are the key properties of 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene has a molecular weight of 222.42 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-pentyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene is sourced from PubChem (CID 175589462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).