[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate

C28H46O7 — CID 123946415

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCC(C)CC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C28H46O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-23(29)33-26-24(30)25(34-27(26)31)22-20-32-28(3,4)35-22/h12-13,21-22,25-26H,5-11,14-20H2,1-4H3
InChIKeyBJEOFZFKGDBHMK-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.83
Rot. Bonds17

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate (PubChem CID 123946415) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate
PubChem CID123946415
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCC(C)CC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C28H46O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-23(29)33-26-24(30)25(34-27(26)31)22-20-32-28(3,4)35-22/h12-13,21-22,25-26H,5-11,14-20H2,1-4H3
InChIKeyBJEOFZFKGDBHMK-UHFFFAOYSA-N
XLogP5.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
CID 102280897
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (Z,2R)-2-methyldec-3-enoate
CID 101252400
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
CID 14705447
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
12-methylicos-6-ene
CID 91498266
(E)-13-methyltetracos-6-ene
CID 173194183
methyl 3-methylnonadecanoate
CID 71374081
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 139688886

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate (CID 123946415) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate is CCCCCCCCC=CCCCCCC(C)CC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O.
What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate?
The InChIKey is BJEOFZFKGDBHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-23(29)33-26-24(30)25(34-27(26)31)22-20-32-28(3,4)35-22/h12-13,21-22,25-26H,5-11,14-20H2,1-4H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate has a molecular weight of 494.67 g/mol, XLogP of 5.83, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate is sourced from PubChem (CID 123946415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).