2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene

C20H38 — CID 15558519

IUPAC2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCCC(C)CCC1C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3
InChIKeyLEWJAHURGICVRE-UHFFFAOYSA-N
MW278.52 g/mol
LogP6.69
Rot. Bonds4

About 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene

2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 15558519) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID15558519
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCCC(C)CCC1C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3
InChIKeyLEWJAHURGICVRE-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-Methyldecalin
CID 94249
Decahydro-1-methylnaphthalene
CID 34193
Taxane
CID 9548828
Naphthalene, decahydro-2,3-dimethyl-
CID 13885
Naphthalene, decahydro-2,6-dimethyl-
CID 15379
Oleanane
CID 9548717
Cyclohexane, 1,1'-(1,1,3-trimethyl-1,3-propanediyl)bis-
CID 94492
Amorphane
CID 34540
Naphthalene, decahydro-1,4-dimethyl-5-octyl-
CID 41260
2-n-Butyldecahydronaphthalene
CID 237522
Anthracene, 9-dodecyltetradecahydro-
CID 294752
9-n-Dodecylperhydrophenanthrene
CID 296267

Frequently Asked Questions

What is the IUPAC name of 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 15558519) is 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene is CCC(C)CCC1C(C)CCC2C(C)(C)CCCC12C.
What is the InChIKey of 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is LEWJAHURGICVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3.
What are the key properties of 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene?
2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 278.52 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,8a-tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 15558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).