4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C12H20O — CID 130149133

IUPAC4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1CC(O)C=C2CCCCC21C
InChIInChI=1S/C12H20O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h8-9,11,13H,3-7H2,1-2H3
InChIKeyATSKLRMEMDVTKL-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.89
Rot. Bonds

About 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 130149133) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID130149133
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1CC(O)C=C2CCCCC21C
InChIInChI=1S/C12H20O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h8-9,11,13H,3-7H2,1-2H3
InChIKeyATSKLRMEMDVTKL-UHFFFAOYSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 176717147
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol
CID 101243398
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
(7S,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 10125620
(8R,9S,10R,13S,14S,16S)-16-fluoro-7-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 86591134
1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
CID 72801104
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 73120799
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
CID 162816120

Frequently Asked Questions

What is the IUPAC name of 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 130149133) is 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is CC1CC(O)C=C2CCCCC21C.
What is the InChIKey of 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is ATSKLRMEMDVTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h8-9,11,13H,3-7H2,1-2H3.
What are the key properties of 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 180.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 130149133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).