3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene

C17H28 — CID 91350597

IUPAC3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene
SMILESCC(C)C1CCC2=CC=CCCCCCCC21
InChIInChI=1S/C17H28/c1-14(2)16-13-12-15-10-8-6-4-3-5-7-9-11-17(15)16/h6,8,10,14,16-17H,3-5,7,9,11-13H2,1-2H3
InChIKeyDOWPZOVLRBYBAS-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.51
Rot. Bonds1

About 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene

3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene (PubChem CID 91350597) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene.

Molecular Properties

Compound Name3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene
PubChem CID91350597
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene
SMILESCC(C)C1CCC2=CC=CCCCCCCC21
InChIInChI=1S/C17H28/c1-14(2)16-13-12-15-10-8-6-4-3-5-7-9-11-17(15)16/h6,8,10,14,16-17H,3-5,7,9,11-13H2,1-2H3
InChIKeyDOWPZOVLRBYBAS-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene?
The IUPAC name of 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene (CID 91350597) is 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene.
What is the SMILES notation for 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene?
The canonical SMILES for 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene is CC(C)C1CCC2=CC=CCCCCCCC21.
What is the InChIKey of 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene?
The InChIKey is DOWPZOVLRBYBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-14(2)16-13-12-15-10-8-6-4-3-5-7-9-11-17(15)16/h6,8,10,14,16-17H,3-5,7,9,11-13H2,1-2H3.
What are the key properties of 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene?
3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene has a molecular weight of 232.41 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene is sourced from PubChem (CID 91350597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).