1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione

C17H28O2 — CID 91145533

IUPAC1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione
SMILESCCCCC(=O)C(=O)C1CCCC2CCCCC2C1
InChIInChI=1S/C17H28O2/c1-2-3-11-16(18)17(19)15-10-6-9-13-7-4-5-8-14(13)12-15/h13-15H,2-12H2,1H3
InChIKeyPBZQHKKTUZWPEK-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.31
Rot. Bonds5

About 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione

1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione (PubChem CID 91145533) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione
PubChem CID91145533
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione
SMILESCCCCC(=O)C(=O)C1CCCC2CCCCC2C1
InChIInChI=1S/C17H28O2/c1-2-3-11-16(18)17(19)15-10-6-9-13-7-4-5-8-14(13)12-15/h13-15H,2-12H2,1H3
InChIKeyPBZQHKKTUZWPEK-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione?
The IUPAC name of 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione (CID 91145533) is 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione is CCCCC(=O)C(=O)C1CCCC2CCCCC2C1.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione?
The InChIKey is PBZQHKKTUZWPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-2-3-11-16(18)17(19)15-10-6-9-13-7-4-5-8-14(13)12-15/h13-15H,2-12H2,1H3.
What are the key properties of 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione?
1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione has a molecular weight of 264.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-6-yl)hexane-1,2-dione is sourced from PubChem (CID 91145533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).