6-pentylcyclohepta-3,5-diene-1,2-dione

C12H16O2 — CID 74763911

IUPAC6-pentylcyclohepta-3,5-diene-1,2-dione
SMILESCCCCCC1=CC=CC(=O)C(=O)C1
InChIInChI=1S/C12H16O2/c1-2-3-4-6-10-7-5-8-11(13)12(14)9-10/h5,7-8H,2-4,6,9H2,1H3
InChIKeyIYLPFUOGFKYGKH-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.59
Rot. Bonds4

About 6-pentylcyclohepta-3,5-diene-1,2-dione

6-pentylcyclohepta-3,5-diene-1,2-dione (PubChem CID 74763911) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 6-pentylcyclohepta-3,5-diene-1,2-dione.

Molecular Properties

Compound Name6-pentylcyclohepta-3,5-diene-1,2-dione
PubChem CID74763911
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name6-pentylcyclohepta-3,5-diene-1,2-dione
SMILESCCCCCC1=CC=CC(=O)C(=O)C1
InChIInChI=1S/C12H16O2/c1-2-3-4-6-10-7-5-8-11(13)12(14)9-10/h5,7-8H,2-4,6,9H2,1H3
InChIKeyIYLPFUOGFKYGKH-UHFFFAOYSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-butylcyclohepta-3,5-diene-1,2-dione
CID 74763915
6-butan-2-ylcyclohepta-3,5-diene-1,2-dione
CID 74763913
zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)
CID 11445729
4-pentylcyclohex-3-en-1-one
CID 15219552
1-pentylcyclopropene
CID 159067584
1-butyl-4-ethylcyclopenta-1,3-diene
CID 139667427
4-dodecylcyclohex-3-en-1-one
CID 83262280
2-dodecylcyclohexa-2,4-dien-1-one
CID 67242376
5-propylcyclohexa-2,4-diene-1-thione
CID 173348425
1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456

Frequently Asked Questions

What is the IUPAC name of 6-pentylcyclohepta-3,5-diene-1,2-dione?
The IUPAC name of 6-pentylcyclohepta-3,5-diene-1,2-dione (CID 74763911) is 6-pentylcyclohepta-3,5-diene-1,2-dione.
What is the SMILES notation for 6-pentylcyclohepta-3,5-diene-1,2-dione?
The canonical SMILES for 6-pentylcyclohepta-3,5-diene-1,2-dione is CCCCCC1=CC=CC(=O)C(=O)C1.
What is the InChIKey of 6-pentylcyclohepta-3,5-diene-1,2-dione?
The InChIKey is IYLPFUOGFKYGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-4-6-10-7-5-8-11(13)12(14)9-10/h5,7-8H,2-4,6,9H2,1H3.
What are the key properties of 6-pentylcyclohepta-3,5-diene-1,2-dione?
6-pentylcyclohepta-3,5-diene-1,2-dione has a molecular weight of 192.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentylcyclohepta-3,5-diene-1,2-dione is sourced from PubChem (CID 74763911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).