3-pentadecylcyclohexa-3,5-diene-1,2-dione

C21H34O2 — CID 3015132

IUPAC3-pentadecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCC1=CC=CC(=O)C1=O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18H,2-14,16H2,1H3
InChIKeyWWSWOJPNSWUDND-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.10
Rot. Bonds14

About 3-pentadecylcyclohexa-3,5-diene-1,2-dione

3-pentadecylcyclohexa-3,5-diene-1,2-dione (PubChem CID 3015132) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 3-pentadecylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-pentadecylcyclohexa-3,5-diene-1,2-dione
PubChem CID3015132
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name3-pentadecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCC1=CC=CC(=O)C1=O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18H,2-14,16H2,1H3
InChIKeyWWSWOJPNSWUDND-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentadecylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-pentadecylcyclohexa-3,5-diene-1,2-dione (CID 3015132) is 3-pentadecylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-pentadecylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-pentadecylcyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCCCC1=CC=CC(=O)C1=O.
What is the InChIKey of 3-pentadecylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is WWSWOJPNSWUDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18H,2-14,16H2,1H3.
What are the key properties of 3-pentadecylcyclohexa-3,5-diene-1,2-dione?
3-pentadecylcyclohexa-3,5-diene-1,2-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 3-pentadecylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 3015132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).