3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione

C24H40O4 — CID 118734024

IUPAC3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(27-2)24(20)28-3/h19H,4-18H2,1-3H3
InChIKeyDIEYAJIBYVEFSJ-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.44
Rot. Bonds17

About 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione

3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 118734024) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID118734024
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(27-2)24(20)28-3/h19H,4-18H2,1-3H3
InChIKeyDIEYAJIBYVEFSJ-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (CID 118734024) is 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O.
What is the InChIKey of 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is DIEYAJIBYVEFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(27-2)24(20)28-3/h19H,4-18H2,1-3H3.
What are the key properties of 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 392.58 g/mol, XLogP of 6.44, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).