2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane

C16H30O — CID 157399414

IUPAC2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
SMILESC.CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O)CC12
InChIInChI=1S/C15H26O.CH4/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16;/h6,12-13,16H,5,7-10H2,1-4H3;1H4/t12-,13?,15-;/m1./s1
InChIKeyBMYRNPRRSSXXBH-XCSDRMFJSA-N
MW238.41 g/mol
LogP4.56
Rot. Bonds1

About 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane

2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane (PubChem CID 157399414) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane.

Molecular Properties

Compound Name2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
PubChem CID157399414
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
SMILESC.CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O)CC12
InChIInChI=1S/C15H26O.CH4/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16;/h6,12-13,16H,5,7-10H2,1-4H3;1H4/t12-,13?,15-;/m1./s1
InChIKeyBMYRNPRRSSXXBH-XCSDRMFJSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane?
The IUPAC name of 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane (CID 157399414) is 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane.
What is the SMILES notation for 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane?
The canonical SMILES for 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane is C.CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O)CC12.
What is the InChIKey of 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane?
The InChIKey is BMYRNPRRSSXXBH-XCSDRMFJSA-N. The full InChI is InChI=1S/C15H26O.CH4/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16;/h6,12-13,16H,5,7-10H2,1-4H3;1H4/t12-,13?,15-;/m1./s1.
What are the key properties of 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane?
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane has a molecular weight of 238.41 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane is sourced from PubChem (CID 157399414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).