methyl 3,4-dioxo-2-tetradecyloctadecanoate

C33H62O4 — CID 141348493

IUPACmethyl 3,4-dioxo-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30(33(36)37-3)32(35)31(34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeyQGAJLVHOTISNPI-UHFFFAOYSA-N
MW522.86 g/mol
LogP10.10
Rot. Bonds29

About methyl 3,4-dioxo-2-tetradecyloctadecanoate

methyl 3,4-dioxo-2-tetradecyloctadecanoate (PubChem CID 141348493) has the molecular formula C33H62O4 and a molecular weight of 522.86 g/mol. Its IUPAC name is methyl 3,4-dioxo-2-tetradecyloctadecanoate.

Molecular Properties

Compound Namemethyl 3,4-dioxo-2-tetradecyloctadecanoate
PubChem CID141348493
Molecular FormulaC33H62O4
Molecular Weight522.86 g/mol
Exact Mass522.46
IUPAC Namemethyl 3,4-dioxo-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30(33(36)37-3)32(35)31(34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeyQGAJLVHOTISNPI-UHFFFAOYSA-N
XLogP10.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
dimethyl 2-dodecylpropanedioate
CID 158514957
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904
methyl 2-acetyloctadecanoate
CID 88766742
butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate
CID 140973214
1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
CID 10872349
phenyl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647453
12-(8-hydroxyoctyl)docosane-10,11,13-trione
CID 22392426
diethyl 2-octyl-3-oxobutanedioate
CID 13142865
methyl 3,6-dioxo-2-pentylheptanoate
CID 24971489
oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647454
6-hydroxypentadecane-7,8-dione
CID 57116193

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dioxo-2-tetradecyloctadecanoate?
The IUPAC name of methyl 3,4-dioxo-2-tetradecyloctadecanoate (CID 141348493) is methyl 3,4-dioxo-2-tetradecyloctadecanoate.
What is the SMILES notation for methyl 3,4-dioxo-2-tetradecyloctadecanoate?
The canonical SMILES for methyl 3,4-dioxo-2-tetradecyloctadecanoate is CCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 3,4-dioxo-2-tetradecyloctadecanoate?
The InChIKey is QGAJLVHOTISNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30(33(36)37-3)32(35)31(34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3.
What are the key properties of methyl 3,4-dioxo-2-tetradecyloctadecanoate?
methyl 3,4-dioxo-2-tetradecyloctadecanoate has a molecular weight of 522.86 g/mol, XLogP of 10.10, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dioxo-2-tetradecyloctadecanoate is sourced from PubChem (CID 141348493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).