3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione

C45H70O6 — CID 123447470

IUPAC3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione
SMILESC=CC(CC=CCCC(=CCC1CC(=O)OC1O)CCC)CCC=CC(CC)(CC)CC(=CCC1CC(=O)OC1=O)CC=CC(CC)(CC)CC
InChIInChI=1S/C45H70O6/c1-8-21-36(26-28-38-32-40(46)50-42(38)48)24-17-15-16-22-35(9-2)23-18-19-30-45(13-6,14-7)34-37(25-20-31-44(10-3,11-4)12-5)27-29-39-33-41(47)51-43(39)49/h9,15-16,19-20,26-27,30-31,35,38-39,42,48H,2,8,10-14,17-18,21-25,28-29,32-34H2,1,3-7H3
InChIKeyPPQFVSZKLMLYCP-UHFFFAOYSA-N
MW707.05 g/mol
LogP11.61
Rot. Bonds26

About 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione

3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione (PubChem CID 123447470) has the molecular formula C45H70O6 and a molecular weight of 707.05 g/mol. Its IUPAC name is 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione
PubChem CID123447470
Molecular FormulaC45H70O6
Molecular Weight707.05 g/mol
Exact Mass706.52
IUPAC Name3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione
SMILESC=CC(CC=CCCC(=CCC1CC(=O)OC1O)CCC)CCC=CC(CC)(CC)CC(=CCC1CC(=O)OC1=O)CC=CC(CC)(CC)CC
InChIInChI=1S/C45H70O6/c1-8-21-36(26-28-38-32-40(46)50-42(38)48)24-17-15-16-22-35(9-2)23-18-19-30-45(13-6,14-7)34-37(25-20-31-44(10-3,11-4)12-5)27-29-39-33-41(47)51-43(39)49/h9,15-16,19-20,26-27,30-31,35,38-39,42,48H,2,8,10-14,17-18,21-25,28-29,32-34H2,1,3-7H3
InChIKeyPPQFVSZKLMLYCP-UHFFFAOYSA-N
XLogP11.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.05
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione with MolForge

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Related Compounds

(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-hydroxyoxolan-2-one
CID 60196231
5-Hydroxy-4-(5,5,7,7-tetramethylnon-2-enyl)oxolan-2-one
CID 123747050
3-[(Z)-2-[(2-hydroxy-5-oxooxolan-3-yl)methyl]-4,4,5,5,7,7,8,8-octamethylnon-2-enyl]oxolane-2,5-dione
CID 169914094

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione?
The IUPAC name of 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione (CID 123447470) is 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione?
The canonical SMILES for 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione is C=CC(CC=CCCC(=CCC1CC(=O)OC1O)CCC)CCC=CC(CC)(CC)CC(=CCC1CC(=O)OC1=O)CC=CC(CC)(CC)CC.
What is the InChIKey of 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione?
The InChIKey is PPQFVSZKLMLYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70O6/c1-8-21-36(26-28-38-32-40(46)50-42(38)48)24-17-15-16-22-35(9-2)23-18-19-30-45(13-6,14-7)34-37(25-20-31-44(10-3,11-4)12-5)27-29-39-33-41(47)51-43(39)49/h9,15-16,19-20,26-27,30-31,35,38-39,42,48H,2,8,10-14,17-18,21-25,28-29,32-34H2,1,3-7H3.
What are the key properties of 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione?
3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione has a molecular weight of 707.05 g/mol, XLogP of 11.61, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-diethylhex-2-enyl)-10-ethenyl-5,5-diethyl-16-[2-(2-hydroxy-5-oxooxolan-3-yl)ethylidene]nonadeca-2,6,12-trienyl]oxolane-2,5-dione is sourced from PubChem (CID 123447470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).