2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C11H17NO — CID 130915043

IUPAC2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESC#CCN1CC2CCC(O)CC2C1
InChIInChI=1S/C11H17NO/c1-2-5-12-7-9-3-4-11(13)6-10(9)8-12/h1,9-11,13H,3-8H2
InChIKeyMKUVBGODIMPQQD-UHFFFAOYSA-N
MW179.26 g/mol
LogP0.71
Rot. Bonds1

About 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130915043) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130915043
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESC#CCN1CC2CCC(O)CC2C1
InChIInChI=1S/C11H17NO/c1-2-5-12-7-9-3-4-11(13)6-10(9)8-12/h1,9-11,13H,3-8H2
InChIKeyMKUVBGODIMPQQD-UHFFFAOYSA-N
XLogP0.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Octahydro-1H-isoindol-5-OL
CID 53408677
5-Methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57672091
(3aS,7aR)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57979735
2-Phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
octahydro-1H-isoindol-5-ol hydrochloride
CID 74890071
Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
(3aR,7aS)-rel-Octahydro-1H-isoindol-5-ol
CID 118705044
(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400034
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259
(3aR,5S,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400264
(5S,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400308

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130915043) is 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is C#CCN1CC2CCC(O)CC2C1.
What is the InChIKey of 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is MKUVBGODIMPQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-5-12-7-9-3-4-11(13)6-10(9)8-12/h1,9-11,13H,3-8H2.
What are the key properties of 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 179.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130915043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).