2-pentadecylcyclohexa-2,5-diene-1,4-dione

C21H34O2 — CID 10519627

IUPAC2-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18-20(22)16-17-21(19)23/h16-18H,2-15H2,1H3
InChIKeyLSWQTJBEJKTFHQ-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.10
Rot. Bonds14

About 2-pentadecylcyclohexa-2,5-diene-1,4-dione

2-pentadecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10519627) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-pentadecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-pentadecylcyclohexa-2,5-diene-1,4-dione
PubChem CID10519627
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18-20(22)16-17-21(19)23/h16-18H,2-15H2,1H3
InChIKeyLSWQTJBEJKTFHQ-UHFFFAOYSA-N
XLogP6.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.10
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-Cyclopenten-1-one, 2-pentyl-
CID 117549
Plastoquinone
CID 5375177
2-Hexyl-2-cyclopenten-1-one
CID 66768
1-Acetylcyclohexene
CID 13612
Isojasmone
CID 61531
2-(3,7-Dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone
CID 642530
1-Acetylcyclooctene
CID 12697181
(Z)-6-heneicosen-11-one
CID 5364717
(3E)-4-Methyl-3-decen-5-one
CID 23137209
Cyclohexadecen-1-one
CID 53750858
3-Ethylcyclohex-2-en-1-one
CID 238965
Methylcyclopentadecenone
CID 57353762

Frequently Asked Questions

What is the IUPAC name of 2-pentadecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-pentadecylcyclohexa-2,5-diene-1,4-dione (CID 10519627) is 2-pentadecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-pentadecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-pentadecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-pentadecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LSWQTJBEJKTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18-20(22)16-17-21(19)23/h16-18H,2-15H2,1H3.
What are the key properties of 2-pentadecylcyclohexa-2,5-diene-1,4-dione?
2-pentadecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.50 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10519627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).