(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate

C25H34O4 — CID 127037031

IUPAC(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O
InChIInChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-23(27)29-22-16-14-15-20-24(22)21(26)18-19(2)25(20)28/h14-16,18H,3-13,17H2,1-2H3
InChIKeyLNVVNYDGTDDGGE-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.62
Rot. Bonds13

About (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate

(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate (PubChem CID 127037031) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate.

Molecular Properties

Compound Name(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate
PubChem CID127037031
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O
InChIInChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-23(27)29-22-16-14-15-20-24(22)21(26)18-19(2)25(20)28/h14-16,18H,3-13,17H2,1-2H3
InChIKeyLNVVNYDGTDDGGE-UHFFFAOYSA-N
XLogP6.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.62
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate
CID 15355211
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate?
The IUPAC name of (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate (CID 127037031) is (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate.
What is the SMILES notation for (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate?
The canonical SMILES for (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O.
What is the InChIKey of (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate?
The InChIKey is LNVVNYDGTDDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-23(27)29-22-16-14-15-20-24(22)21(26)18-19(2)25(20)28/h14-16,18H,3-13,17H2,1-2H3.
What are the key properties of (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate?
(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate has a molecular weight of 398.54 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate is sourced from PubChem (CID 127037031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).