(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate

C24H31ClO4 — CID 21325243

IUPAC(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
SMILESCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C24H31ClO4/c1-3-4-5-6-7-8-9-10-11-12-14-19-22(27)18-15-13-16-20(25)21(18)23(28)24(19)29-17(2)26/h13,15-16H,3-12,14H2,1-2H3
InChIKeyFKVLUIUTIIFDGZ-UHFFFAOYSA-N
MW418.96 g/mol
LogP6.85
Rot. Bonds12

About (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate

(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate (PubChem CID 21325243) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
PubChem CID21325243
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
SMILESCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C24H31ClO4/c1-3-4-5-6-7-8-9-10-11-12-14-19-22(27)18-15-13-16-20(25)21(18)23(28)24(19)29-17(2)26/h13,15-16H,3-12,14H2,1-2H3
InChIKeyFKVLUIUTIIFDGZ-UHFFFAOYSA-N
XLogP6.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 56.85
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'}

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Related Compounds

5-chloro-2,3-dipentoxynaphthalene-1,4-dione
CID 23038590
5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
CID 3829519
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 21325238
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
(4-decylphenyl) acetate
CID 57064765
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417

Frequently Asked Questions

What is the IUPAC name of (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate?
The IUPAC name of (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate (CID 21325243) is (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate.
What is the SMILES notation for (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate?
The canonical SMILES for (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate is CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2c(Cl)cccc2C1=O.
What is the InChIKey of (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate?
The InChIKey is FKVLUIUTIIFDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-3-4-5-6-7-8-9-10-11-12-14-19-22(27)18-15-13-16-20(25)21(18)23(28)24(19)29-17(2)26/h13,15-16H,3-12,14H2,1-2H3.
What are the key properties of (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate?
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate has a molecular weight of 418.96 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate is sourced from PubChem (CID 21325243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).