(4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione

C17H24O2 — CID 102013480

IUPAC(4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione
SMILESCCCC/C1=C/C2=C(C)C(=O)C[C@@H]2CC(=O)C[C@H]1C
InChIInChI=1S/C17H24O2/c1-4-5-6-13-9-16-12(3)17(19)10-14(16)8-15(18)7-11(13)2/h9,11,14H,4-8,10H2,1-3H3/b13-9-/t11-,14+/m1/s1
InChIKeyIFAVUWQCHVYFRK-SYKXKWPBSA-N
MW260.38 g/mol
LogP4.01
Rot. Bonds3

About (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione

(4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione (PubChem CID 102013480) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione.

Molecular Properties

Compound Name(4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione
PubChem CID102013480
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione
SMILESCCCC/C1=C/C2=C(C)C(=O)C[C@@H]2CC(=O)C[C@H]1C
InChIInChI=1S/C17H24O2/c1-4-5-6-13-9-16-12(3)17(19)10-14(16)8-15(18)7-11(13)2/h9,11,14H,4-8,10H2,1-3H3/b13-9-/t11-,14+/m1/s1
InChIKeyIFAVUWQCHVYFRK-SYKXKWPBSA-N
XLogP4.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione?
The IUPAC name of (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione (CID 102013480) is (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione.
What is the SMILES notation for (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione?
The canonical SMILES for (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione is CCCC/C1=C/C2=C(C)C(=O)C[C@@H]2CC(=O)C[C@H]1C.
What is the InChIKey of (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione?
The InChIKey is IFAVUWQCHVYFRK-SYKXKWPBSA-N. The full InChI is InChI=1S/C17H24O2/c1-4-5-6-13-9-16-12(3)17(19)10-14(16)8-15(18)7-11(13)2/h9,11,14H,4-8,10H2,1-3H3/b13-9-/t11-,14+/m1/s1.
What are the key properties of (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione?
(4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione has a molecular weight of 260.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R,9aS)-5-butyl-3,6-dimethyl-6,7,9,9a-tetrahydro-1H-cyclopenta[8]annulene-2,8-dione is sourced from PubChem (CID 102013480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).