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

C27H40O7 — CID 91103131

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C27H40O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h8-9,11-12,14-15,21,24-25H,4-7,10,13,16-20H2,1-3H3
InChIKeyNNYUVOPYGLKFIN-UHFFFAOYSA-N
MW476.61 g/mol
LogP5.13
Rot. Bonds15

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

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate (PubChem CID 91103131) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate
PubChem CID91103131
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OC1C(=O)OC(C2COC(C)(C)O2)C1=O
InChIInChI=1S/C27H40O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h8-9,11-12,14-15,21,24-25H,4-7,10,13,16-20H2,1-3H3
InChIKeyNNYUVOPYGLKFIN-UHFFFAOYSA-N
XLogP5.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.13
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] octadeca-6,9,12-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxyoxolane-2,4-dione
CID 91422062
[(2S)-2-octadec-9-enoyloxy-2-[(2R)-3-octadec-9-enoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadec-9-enoate
CID 53864677
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate
CID 54349904
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate
CID 54489214
[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
(5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione
CID 91090228
[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
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate
CID 123559414

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate (CID 91103131) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate is CCCCCC=CCC=CCC=CCCCCC(=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] octadeca-6,9,12-trienoate?
The InChIKey is NNYUVOPYGLKFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-25-23(29)24(33-26(25)30)21-20-31-27(2,3)34-21/h8-9,11-12,14-15,21,24-25H,4-7,10,13,16-20H2,1-3H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate has a molecular weight of 476.61 g/mol, XLogP of 5.13, 15 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] octadeca-6,9,12-trienoate is sourced from PubChem (CID 91103131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).