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

C20H32O4 — CID 118734020

IUPAC3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(23-2)20(16)24-3/h15H,4-14H2,1-3H3
InChIKeyROJYDZSFBXLWIR-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.88
Rot. Bonds13

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

3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 118734020) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID118734020
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(23-2)20(16)24-3/h15H,4-14H2,1-3H3
InChIKeyROJYDZSFBXLWIR-UHFFFAOYSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.88
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-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (CID 118734020) is 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O.
What is the InChIKey of 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is ROJYDZSFBXLWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(23-2)20(16)24-3/h15H,4-14H2,1-3H3.
What are the key properties of 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 336.47 g/mol, XLogP of 4.88, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).