3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione

C20H31ClO2 — CID 14066044

IUPAC3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCC1=CC(=O)C(C)=C(Cl)C1=O
InChIInChI=1S/C20H31ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(22)16(2)19(21)20(17)23/h15H,3-14H2,1-2H3
InChIKeyZDQFHGYFFCJLBY-UHFFFAOYSA-N
MW338.92 g/mol
LogP6.28
Rot. Bonds12

About 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione

3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14066044) has the molecular formula C20H31ClO2 and a molecular weight of 338.92 g/mol. Its IUPAC name is 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
PubChem CID14066044
Molecular FormulaC20H31ClO2
Molecular Weight338.92 g/mol
Exact Mass338.20
IUPAC Name3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCC1=CC(=O)C(C)=C(Cl)C1=O
InChIInChI=1S/C20H31ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(22)16(2)19(21)20(17)23/h15H,3-14H2,1-2H3
InChIKeyZDQFHGYFFCJLBY-UHFFFAOYSA-N
XLogP6.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.92
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione (CID 14066044) is 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCC1=CC(=O)C(C)=C(Cl)C1=O.
What is the InChIKey of 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZDQFHGYFFCJLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(22)16(2)19(21)20(17)23/h15H,3-14H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione?
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 338.92 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14066044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).