(4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene

C12H18 — CID 165368653

IUPAC(4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene
SMILESC[C@H]1CCCC2=CC=CC[C@]21C
InChIInChI=1S/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyBEUFNPDESFGGNV-JQWIXIFHSA-N
MW162.28 g/mol
LogP3.70
Rot. Bonds

About (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene

(4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene (PubChem CID 165368653) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene.

Molecular Properties

Compound Name(4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene
PubChem CID165368653
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene
SMILESC[C@H]1CCCC2=CC=CC[C@]21C
InChIInChI=1S/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyBEUFNPDESFGGNV-JQWIXIFHSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 288227
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CID 519764
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CID 442402
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CID 10123
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CID 520383
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CID 10856614
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CID 11471283
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CID 6432404
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Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene?
The IUPAC name of (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene (CID 165368653) is (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene.
What is the SMILES notation for (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene?
The canonical SMILES for (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene is C[C@H]1CCCC2=CC=CC[C@]21C.
What is the InChIKey of (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene?
The InChIKey is BEUFNPDESFGGNV-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene?
(4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene has a molecular weight of 162.28 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene is sourced from PubChem (CID 165368653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).