3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C12H22O — CID 587015

IUPAC3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCCCC1CC2CCCCC2CO1
InChIInChI=1S/C12H22O/c1-2-5-12-8-10-6-3-4-7-11(10)9-13-12/h10-12H,2-9H2,1H3
InChIKeyUKJJGYVJOPXGJT-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.38
Rot. Bonds2

About 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 587015) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID587015
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCCCC1CC2CCCCC2CO1
InChIInChI=1S/C12H22O/c1-2-5-12-8-10-6-3-4-7-11(10)9-13-12/h10-12H,2-9H2,1H3
InChIKeyUKJJGYVJOPXGJT-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 587015) is 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is CCCC1CC2CCCCC2CO1.
What is the InChIKey of 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is UKJJGYVJOPXGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-2-5-12-8-10-6-3-4-7-11(10)9-13-12/h10-12H,2-9H2,1H3.
What are the key properties of 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 182.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 587015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).