[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate

C24H32O5 — CID 45487241

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C24H32O5/c1-4-5-6-7-8-9-14-20(25)29-16-24(2,3)15-19-21(26)17-12-10-11-13-18(17)22(27)23(19)28/h10-13,26H,4-9,14-16H2,1-3H3
InChIKeyRRLSYUQJJSOQMT-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.43
Rot. Bonds11

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate (PubChem CID 45487241) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate
PubChem CID45487241
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C24H32O5/c1-4-5-6-7-8-9-14-20(25)29-16-24(2,3)15-19-21(26)17-12-10-11-13-18(17)22(27)23(19)28/h10-13,26H,4-9,14-16H2,1-3H3
InChIKeyRRLSYUQJJSOQMT-UHFFFAOYSA-N
XLogP5.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate
CID 85260029
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate
CID 162861781
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2,2,4-trimethylpentyl dodecanoate
CID 3018230
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate (CID 45487241) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate is CCCCCCCCC(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate?
The InChIKey is RRLSYUQJJSOQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-4-5-6-7-8-9-14-20(25)29-16-24(2,3)15-19-21(26)17-12-10-11-13-18(17)22(27)23(19)28/h10-13,26H,4-9,14-16H2,1-3H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate has a molecular weight of 400.52 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate is sourced from PubChem (CID 45487241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).