[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate

C31H50O7 — CID 90756803

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCC(CCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O)CC(C)C
InChIInChI=1S/C31H50O7/c1-6-7-8-9-10-11-12-13-14-15-18-24(21-23(2)3)19-16-17-20-26(32)36-29-27(33)28(37-30(29)34)25-22-35-31(4,5)38-25/h10-11,13-14,23-25,28-29H,6-9,12,15-22H2,1-5H3
InChIKeyTWJGARZCUMEESW-UHFFFAOYSA-N
MW534.73 g/mol
LogP6.63
Rot. Bonds18

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate (PubChem CID 90756803) has the molecular formula C31H50O7 and a molecular weight of 534.73 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
PubChem CID90756803
Molecular FormulaC31H50O7
Molecular Weight534.73 g/mol
Exact Mass534.36
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCC(CCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O)CC(C)C
InChIInChI=1S/C31H50O7/c1-6-7-8-9-10-11-12-13-14-15-18-24(21-23(2)3)19-16-17-20-26(32)36-29-27(33)28(37-30(29)34)25-22-35-31(4,5)38-25/h10-11,13-14,23-25,28-29H,6-9,12,15-22H2,1-5H3
InChIKeyTWJGARZCUMEESW-UHFFFAOYSA-N
XLogP6.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 56.63
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'}

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Related Compounds

propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate
CID 11958274
ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832495
ethyl (1R,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832496
ethyl (6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832497
(3S,4S)-3-[(E)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 11372827
(1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione
CID 58766542
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate
CID 71096771
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12,15-trienoate
CID 90782918
(3S,4S)-3-hex-2-enyl-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 91046401
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate
CID 91103131
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate
CID 91306240
(1S,2S,4R,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione
CID 91369260

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate (CID 90756803) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate is CCCCCC=CCC=CCCC(CCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O)CC(C)C.
What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate?
The InChIKey is TWJGARZCUMEESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O7/c1-6-7-8-9-10-11-12-13-14-15-18-24(21-23(2)3)19-16-17-20-26(32)36-29-27(33)28(37-30(29)34)25-22-35-31(4,5)38-25/h10-11,13-14,23-25,28-29H,6-9,12,15-22H2,1-5H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate has a molecular weight of 534.73 g/mol, XLogP of 6.63, 18 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] 6-(2-methylpropyl)octadeca-9,12-dienoate is sourced from PubChem (CID 90756803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).