[5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate

C23H34O8 — CID 70265372

IUPAC[5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate
SMILESC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C1OC(OC(=O)O)C(OC(=O)O)O1
InChIInChI=1S/C23H34O8/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19-28-20(30-22(24)25)21(29-19)31-23(26)27/h9,11,13,19-21H,5-8,10,12,14H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyQCIYOWKONNFNRK-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.16
Rot. Bonds12

About [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate

[5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate (PubChem CID 70265372) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate
PubChem CID70265372
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name[5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate
SMILESC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C1OC(OC(=O)O)C(OC(=O)O)O1
InChIInChI=1S/C23H34O8/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19-28-20(30-22(24)25)21(29-19)31-23(26)27/h9,11,13,19-21H,5-8,10,12,14H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyQCIYOWKONNFNRK-UHFFFAOYSA-N
XLogP6.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,5-dicyclohexyl-2-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-1,3-dioxolane
CID 70136776
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
(5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraene
CID 11758910
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 124559905

Frequently Asked Questions

What is the IUPAC name of [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
The IUPAC name of [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate (CID 70265372) is [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate.
What is the SMILES notation for [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
The canonical SMILES for [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate is C=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C1OC(OC(=O)O)C(OC(=O)O)O1.
What is the InChIKey of [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
The InChIKey is QCIYOWKONNFNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O8/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19-28-20(30-22(24)25)21(29-19)31-23(26)27/h9,11,13,19-21H,5-8,10,12,14H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
[5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate has a molecular weight of 438.52 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carboxyoxy-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate is sourced from PubChem (CID 70265372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).