(2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol

C12H20O2 — CID 561671

IUPAC(2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol
SMILESCCOC1CC2CC=CCC2C1CO
InChIInChI=1S/C12H20O2/c1-2-14-12-7-9-5-3-4-6-10(9)11(12)8-13/h3-4,9-13H,2,5-8H2,1H3
InChIKeyVMRIXRJWWGWJRF-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.99
Rot. Bonds3

About (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol

(2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol (PubChem CID 561671) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol.

Molecular Properties

Compound Name(2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol
PubChem CID561671
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol
SMILESCCOC1CC2CC=CCC2C1CO
InChIInChI=1S/C12H20O2/c1-2-14-12-7-9-5-3-4-6-10(9)11(12)8-13/h3-4,9-13H,2,5-8H2,1H3
InChIKeyVMRIXRJWWGWJRF-UHFFFAOYSA-N
XLogP1.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4beta,6beta-dihydroxy-1alpha,5beta(H)-guai-9-ene
CID 101713147
Isoteucladiol
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alpha-Methylbicyclo(2.2.1)hept-5-ene-2-methanol
CID 114494
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 59963488
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol
CID 89220997
(7S)-trans-bicyclo[4.3.0]-3-nonen-7-ol
CID 290659
2,3,3a,4,7,7a-hexahydro-1H-inden-2-ylmethanol
CID 89341241
(5S,6R)-5,6-bis(but-3-enyl)bicyclo[2.2.1]hept-2-en-7-ol
CID 162403245
(4aS,4bR,8aR,9aS)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluoren-9-ol
CID 162403366
(1R,3S,3aS,7aR)-1,3-bis(ethenyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol
CID 162403579
(2S,3S,3aS,5aS,6S,7S,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol
CID 162403600
(2S,3S,3aS,5aR,6R,7R,8aS,8bR)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-3,6-diol
CID 162403601

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol?
The IUPAC name of (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol (CID 561671) is (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol.
What is the SMILES notation for (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol?
The canonical SMILES for (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol is CCOC1CC2CC=CCC2C1CO.
What is the InChIKey of (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol?
The InChIKey is VMRIXRJWWGWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-14-12-7-9-5-3-4-6-10(9)11(12)8-13/h3-4,9-13H,2,5-8H2,1H3.
What are the key properties of (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol?
(2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol has a molecular weight of 196.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)methanol is sourced from PubChem (CID 561671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).