2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

C9H16O — CID 123196942

IUPAC2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESCC1CC2CCCC2(O)C1
InChIInChI=1S/C9H16O/c1-7-5-8-3-2-4-9(8,10)6-7/h7-8,10H,2-6H2,1H3
InChIKeyXANLFYSZNHODKH-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.95
Rot. Bonds

About 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (PubChem CID 123196942) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
PubChem CID123196942
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESCC1CC2CCCC2(O)C1
InChIInChI=1S/C9H16O/c1-7-5-8-3-2-4-9(8,10)6-7/h7-8,10H,2-6H2,1H3
InChIKeyXANLFYSZNHODKH-UHFFFAOYSA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The IUPAC name of 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (CID 123196942) is 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.
What is the SMILES notation for 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The canonical SMILES for 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is CC1CC2CCCC2(O)C1.
What is the InChIKey of 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The InChIKey is XANLFYSZNHODKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7-5-8-3-2-4-9(8,10)6-7/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol has a molecular weight of 140.23 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 123196942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).