2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione

C14H18Br2O2 — CID 15632229

IUPAC2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=C(Br)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C14H18Br2O2/c1-3-4-5-6-7-8-10-12(16)13(17)9(2)11(15)14(10)18/h3-8H2,1-2H3
InChIKeyZBDYKJFYQSSZPI-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.82
Rot. Bonds6

About 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione

2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15632229) has the molecular formula C14H18Br2O2 and a molecular weight of 378.10 g/mol. Its IUPAC name is 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID15632229
Molecular FormulaC14H18Br2O2
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=C(Br)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C14H18Br2O2/c1-3-4-5-6-7-8-10-12(16)13(17)9(2)11(15)14(10)18/h3-8H2,1-2H3
InChIKeyZBDYKJFYQSSZPI-UHFFFAOYSA-N
XLogP4.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
CID 3829519
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
3-methyl-4-octylfuran-2,5-dione
CID 71750494
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
CID 70336436
1-ethyl-3-hexyl-4-methylpyrrole-2,5-dione
CID 146356465
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238
2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
CID 101202538
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione (CID 15632229) is 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione is CCCCCCCC1=C(Br)C(=O)C(C)=C(Br)C1=O.
What is the InChIKey of 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZBDYKJFYQSSZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2/c1-3-4-5-6-7-8-10-12(16)13(17)9(2)11(15)14(10)18/h3-8H2,1-2H3.
What are the key properties of 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione?
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 378.10 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15632229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).