oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate

C40H74O5 — CID 139647454

IUPACoxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)OC1CCCO1
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36(40(43)45-38-34-31-35-44-38)39(42)37(41)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3
InChIKeyTVRDHPYBZMYFEW-UHFFFAOYSA-N
MW635.03 g/mol
LogP12.16
Rot. Bonds34

About oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate

oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate (PubChem CID 139647454) has the molecular formula C40H74O5 and a molecular weight of 635.03 g/mol. Its IUPAC name is oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate.

Molecular Properties

Compound Nameoxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate
PubChem CID139647454
Molecular FormulaC40H74O5
Molecular Weight635.03 g/mol
Exact Mass634.55
IUPAC Nameoxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)OC1CCCO1
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36(40(43)45-38-34-31-35-44-38)39(42)37(41)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3
InChIKeyTVRDHPYBZMYFEW-UHFFFAOYSA-N
XLogP12.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
oxan-2-yl octanoate
CID 23405562
heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate
CID 140973214
N-(oxan-2-yloxy)hexanamide
CID 142707517
oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate
CID 57182728
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
phenyl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647453
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate?
The IUPAC name of oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate (CID 139647454) is oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate.
What is the SMILES notation for oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate?
The canonical SMILES for oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate is CCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)OC1CCCO1.
What is the InChIKey of oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate?
The InChIKey is TVRDHPYBZMYFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36(40(43)45-38-34-31-35-44-38)39(42)37(41)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3.
What are the key properties of oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate?
oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate has a molecular weight of 635.03 g/mol, XLogP of 12.16, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate is sourced from PubChem (CID 139647454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).