(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

C12H20 — CID 24796744

IUPAC(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESC[C@H]1CCC[C@@]2(C)CCC=C[C@H]12
InChIInChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyHDVGBFCTHLFNEE-QJPTWQEYSA-N
MW164.29 g/mol
LogP3.78
Rot. Bonds

About (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (PubChem CID 24796744) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
PubChem CID24796744
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESC[C@H]1CCC[C@@]2(C)CCC=C[C@H]12
InChIInChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyHDVGBFCTHLFNEE-QJPTWQEYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The IUPAC name of (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (CID 24796744) is (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The canonical SMILES for (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is C[C@H]1CCC[C@@]2(C)CCC=C[C@H]12.
What is the InChIKey of (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The InChIKey is HDVGBFCTHLFNEE-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
(4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene has a molecular weight of 164.29 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 24796744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).