1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene

C19H36 — CID 177226613

IUPAC1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
SMILESCCCC(C(C)C)C1CCC2CCCCC2(C)C1C
InChIInChI=1S/C19H36/c1-6-9-17(14(2)3)18-12-11-16-10-7-8-13-19(16,5)15(18)4/h14-18H,6-13H2,1-5H3
InChIKeyPCCLTXCNEGLZQL-UHFFFAOYSA-N
MW264.50 g/mol
LogP6.30
Rot. Bonds4

About 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene

1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene (PubChem CID 177226613) has the molecular formula C19H36 and a molecular weight of 264.50 g/mol. Its IUPAC name is 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene.

Molecular Properties

Compound Name1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
PubChem CID177226613
Molecular FormulaC19H36
Molecular Weight264.50 g/mol
Exact Mass264.28
IUPAC Name1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
SMILESCCCC(C(C)C)C1CCC2CCCCC2(C)C1C
InChIInChI=1S/C19H36/c1-6-9-17(14(2)3)18-12-11-16-10-7-8-13-19(16,5)15(18)4/h14-18H,6-13H2,1-5H3
InChIKeyPCCLTXCNEGLZQL-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene with MolForge

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Related Compounds

(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 148919156
7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroindene;ethane
CID 171514163
(7aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;ethane;methane
CID 142069043
butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430
ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol
CID 142849800
2-methyl-1-pentan-2-ylcyclohexan-1-amine
CID 107892270
6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
CID 175525620
(2R,4aR)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 169205575
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(6R)-6-[(1R,3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 175696060

Frequently Asked Questions

What is the IUPAC name of 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
The IUPAC name of 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene (CID 177226613) is 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene.
What is the SMILES notation for 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
The canonical SMILES for 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene is CCCC(C(C)C)C1CCC2CCCCC2(C)C1C.
What is the InChIKey of 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
The InChIKey is PCCLTXCNEGLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36/c1-6-9-17(14(2)3)18-12-11-16-10-7-8-13-19(16,5)15(18)4/h14-18H,6-13H2,1-5H3.
What are the key properties of 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene has a molecular weight of 264.50 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene is sourced from PubChem (CID 177226613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).