(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal

C25H38O3 — CID 11280640

IUPAC(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C=O)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C25H38O3/c1-7-23(14-15-24-12-9-13-25(28-24)27-19(2)3)17-21(5)11-8-10-20(4)16-22(6)18-26/h8-10,13-19,21-22,24-25H,7,11-12H2,1-6H3/b10-8+,15-14+,20-16+,23-17-/t21-,22-,24-,25-/m1/s1
InChIKeyYGYBZZQIVYXVIH-ZKTLRFNCSA-N
MW386.58 g/mol
LogP6.34
Rot. Bonds11

About (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal

(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal (PubChem CID 11280640) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal.

Molecular Properties

Compound Name(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal
PubChem CID11280640
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C=O)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C25H38O3/c1-7-23(14-15-24-12-9-13-25(28-24)27-19(2)3)17-21(5)11-8-10-20(4)16-22(6)18-26/h8-10,13-19,21-22,24-25H,7,11-12H2,1-6H3/b10-8+,15-14+,20-16+,23-17-/t21-,22-,24-,25-/m1/s1
InChIKeyYGYBZZQIVYXVIH-ZKTLRFNCSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal?
The IUPAC name of (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal (CID 11280640) is (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal.
What is the SMILES notation for (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal?
The canonical SMILES for (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C=O)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal?
The InChIKey is YGYBZZQIVYXVIH-ZKTLRFNCSA-N. The full InChI is InChI=1S/C25H38O3/c1-7-23(14-15-24-12-9-13-25(28-24)27-19(2)3)17-21(5)11-8-10-20(4)16-22(6)18-26/h8-10,13-19,21-22,24-25H,7,11-12H2,1-6H3/b10-8+,15-14+,20-16+,23-17-/t21-,22-,24-,25-/m1/s1.
What are the key properties of (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal?
(2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal has a molecular weight of 386.58 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E,8R,9Z,11E)-10-ethyl-2,4,8-trimethyl-12-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]dodeca-3,5,9,11-tetraenal is sourced from PubChem (CID 11280640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).