3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione

C23H30O6 — CID 72612184

IUPAC3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione
SMILESC=CC(CCCC=CCCCC=CCC1CC(=O)OC1=O)CC1CC(=O)OC1=O
InChIInChI=1S/C23H30O6/c1-2-17(14-19-16-21(25)29-23(19)27)12-10-8-6-4-3-5-7-9-11-13-18-15-20(24)28-22(18)26/h2,4,6,9,11,17-19H,1,3,5,7-8,10,12-16H2
InChIKeyMTBGBFVZSNOJHI-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.20
Rot. Bonds13

About 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione

3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione (PubChem CID 72612184) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione
PubChem CID72612184
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione
SMILESC=CC(CCCC=CCCCC=CCC1CC(=O)OC1=O)CC1CC(=O)OC1=O
InChIInChI=1S/C23H30O6/c1-2-17(14-19-16-21(25)29-23(19)27)12-10-8-6-4-3-5-7-9-11-13-18-15-20(24)28-22(18)26/h2,4,6,9,11,17-19H,1,3,5,7-8,10,12-16H2
InChIKeyMTBGBFVZSNOJHI-UHFFFAOYSA-N
XLogP4.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione?
The IUPAC name of 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione (CID 72612184) is 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione?
The canonical SMILES for 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione is C=CC(CCCC=CCCCC=CCC1CC(=O)OC1=O)CC1CC(=O)OC1=O.
What is the InChIKey of 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione?
The InChIKey is MTBGBFVZSNOJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-2-17(14-19-16-21(25)29-23(19)27)12-10-8-6-4-3-5-7-9-11-13-18-15-20(24)28-22(18)26/h2,4,6,9,11,17-19H,1,3,5,7-8,10,12-16H2.
What are the key properties of 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione?
3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione has a molecular weight of 402.49 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-[(2,5-dioxooxolan-3-yl)methyl]tetradeca-2,7,13-trienyl]oxolane-2,5-dione is sourced from PubChem (CID 72612184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).