2,6-diheptylcyclohexa-2,5-diene-1,4-dione

C20H32O2 — CID 169217749

IUPAC2,6-diheptylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=CC(=O)C=C(CCCCCCC)C1=O
InChIInChI=1S/C20H32O2/c1-3-5-7-9-11-13-17-15-19(21)16-18(20(17)22)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeySNAGBNKMCNAPJO-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.71
Rot. Bonds12

About 2,6-diheptylcyclohexa-2,5-diene-1,4-dione

2,6-diheptylcyclohexa-2,5-diene-1,4-dione (PubChem CID 169217749) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2,6-diheptylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,6-diheptylcyclohexa-2,5-diene-1,4-dione
PubChem CID169217749
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2,6-diheptylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=CC(=O)C=C(CCCCCCC)C1=O
InChIInChI=1S/C20H32O2/c1-3-5-7-9-11-13-17-15-19(21)16-18(20(17)22)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeySNAGBNKMCNAPJO-UHFFFAOYSA-N
XLogP5.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile
CID 69001470
2-butyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 3017085
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one
CID 141292545
3-docosylpyrrole-2,5-dione
CID 57312811
3-pentadecylpyrrole-2,5-dione
CID 15598201

Frequently Asked Questions

What is the IUPAC name of 2,6-diheptylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,6-diheptylcyclohexa-2,5-diene-1,4-dione (CID 169217749) is 2,6-diheptylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,6-diheptylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,6-diheptylcyclohexa-2,5-diene-1,4-dione is CCCCCCCC1=CC(=O)C=C(CCCCCCC)C1=O.
What is the InChIKey of 2,6-diheptylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SNAGBNKMCNAPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-7-9-11-13-17-15-19(21)16-18(20(17)22)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 2,6-diheptylcyclohexa-2,5-diene-1,4-dione?
2,6-diheptylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 304.47 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diheptylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 169217749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).