3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol

C12H20O — CID 14893900

IUPAC3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol
SMILESCC1(C)CC(O)C2(C)C=CCCC12
InChIInChI=1S/C12H20O/c1-11(2)8-10(13)12(3)7-5-4-6-9(11)12/h5,7,9-10,13H,4,6,8H2,1-3H3
InChIKeyWLRKRRPMDUCIHO-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.75
Rot. Bonds

About 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol

3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol (PubChem CID 14893900) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol.

Molecular Properties

Compound Name3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol
PubChem CID14893900
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol
SMILESCC1(C)CC(O)C2(C)C=CCCC12
InChIInChI=1S/C12H20O/c1-11(2)8-10(13)12(3)7-5-4-6-9(11)12/h5,7,9-10,13H,4,6,8H2,1-3H3
InChIKeyWLRKRRPMDUCIHO-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol?
The IUPAC name of 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol (CID 14893900) is 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol.
What is the SMILES notation for 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol?
The canonical SMILES for 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol is CC1(C)CC(O)C2(C)C=CCCC12.
What is the InChIKey of 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol?
The InChIKey is WLRKRRPMDUCIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2)8-10(13)12(3)7-5-4-6-9(11)12/h5,7,9-10,13H,4,6,8H2,1-3H3.
What are the key properties of 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol?
3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7a-trimethyl-2,3a,4,5-tetrahydro-1H-inden-1-ol is sourced from PubChem (CID 14893900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).