(3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate

C24H38O4 — CID 174381492

IUPAC(3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)C=CC1=O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)28-23-20-21(25)18-19-22(23)26/h18-20H,2-17H2,1H3
InChIKeyAGGYHJORFAYOHD-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.38
Rot. Bonds17

About (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate

(3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate (PubChem CID 174381492) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate.

Molecular Properties

Compound Name(3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate
PubChem CID174381492
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)C=CC1=O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)28-23-20-21(25)18-19-22(23)26/h18-20H,2-17H2,1H3
InChIKeyAGGYHJORFAYOHD-UHFFFAOYSA-N
XLogP6.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate?
The IUPAC name of (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate (CID 174381492) is (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate.
What is the SMILES notation for (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate?
The canonical SMILES for (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)C=CC1=O.
What is the InChIKey of (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate?
The InChIKey is AGGYHJORFAYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)28-23-20-21(25)18-19-22(23)26/h18-20H,2-17H2,1H3.
What are the key properties of (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate?
(3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate has a molecular weight of 390.56 g/mol, XLogP of 6.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate is sourced from PubChem (CID 174381492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).