18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid

C27H42O7 — CID 123307862

IUPAC18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid
SMILESCC1(C)OCC(C2OC(=O)C(CCCCCC=CCC=CCCCCCCCC(=O)O)C2=O)O1
InChIInChI=1S/C27H42O7/c1-27(2)32-20-22(34-27)25-24(30)21(26(31)33-25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23(28)29/h3,5-6,8,21-22,25H,4,7,9-20H2,1-2H3,(H,28,29)
InChIKeyKOVIJMBYGRQJHT-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.52
Rot. Bonds17

About 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid

18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid (PubChem CID 123307862) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid
PubChem CID123307862
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid
SMILESCC1(C)OCC(C2OC(=O)C(CCCCCC=CCC=CCCCCCCCC(=O)O)C2=O)O1
InChIInChI=1S/C27H42O7/c1-27(2)32-20-22(34-27)25-24(30)21(26(31)33-25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23(28)29/h3,5-6,8,21-22,25H,4,7,9-20H2,1-2H3,(H,28,29)
InChIKeyKOVIJMBYGRQJHT-UHFFFAOYSA-N
XLogP5.52
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1S,2R,3S,6S,7S,10E,14S,15S)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione
CID 162991568
Neorustmicin B
CID 139589008
(8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
CID 6444104
(1R,3S,6S,7R,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
CID 172014970
6-Ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
CID 196372
(Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid
CID 88693986
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
CID 90756803
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12,15-trienoate
CID 90782918
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadec-9-enoate
CID 91306240
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-9,12-dienoate
CID 123254550
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadec-9-enoic acid
CID 123414719
[2-Hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate
CID 123669176

Frequently Asked Questions

What is the IUPAC name of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid?
The IUPAC name of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid (CID 123307862) is 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid.
What is the SMILES notation for 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid?
The canonical SMILES for 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid is CC1(C)OCC(C2OC(=O)C(CCCCCC=CCC=CCCCCCCCC(=O)O)C2=O)O1.
What is the InChIKey of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid?
The InChIKey is KOVIJMBYGRQJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O7/c1-27(2)32-20-22(34-27)25-24(30)21(26(31)33-25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23(28)29/h3,5-6,8,21-22,25H,4,7,9-20H2,1-2H3,(H,28,29).
What are the key properties of 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid?
18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid has a molecular weight of 478.63 g/mol, XLogP of 5.52, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid is sourced from PubChem (CID 123307862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).