(E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal

C23H44O5 — CID 20660603

IUPAC(E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal
SMILESCOCC(C)C(OC)C(C)/C=C(\C)CC(C)C(OC)C(C)C(OC)C(C)C=O
InChIInChI=1S/C23H44O5/c1-15(11-16(2)21(26-8)19(5)14-25-7)12-17(3)22(27-9)20(6)23(28-10)18(4)13-24/h11,13,16-23H,12,14H2,1-10H3/b15-11+
InChIKeyZMHSSPGBELCUPI-RVDMUPIBSA-N
MW400.60 g/mol
LogP4.39
Rot. Bonds15

About (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal

(E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal (PubChem CID 20660603) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal.

Molecular Properties

Compound Name(E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal
PubChem CID20660603
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name(E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal
SMILESCOCC(C)C(OC)C(C)/C=C(\C)CC(C)C(OC)C(C)C(OC)C(C)C=O
InChIInChI=1S/C23H44O5/c1-15(11-16(2)21(26-8)19(5)14-25-7)12-17(3)22(27-9)20(6)23(28-10)18(4)13-24/h11,13,16-23H,12,14H2,1-10H3/b15-11+
InChIKeyZMHSSPGBELCUPI-RVDMUPIBSA-N
XLogP4.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal?
The IUPAC name of (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal (CID 20660603) is (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal.
What is the SMILES notation for (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal?
The canonical SMILES for (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal is COCC(C)C(OC)C(C)/C=C(\C)CC(C)C(OC)C(C)C(OC)C(C)C=O.
What is the InChIKey of (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal?
The InChIKey is ZMHSSPGBELCUPI-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H44O5/c1-15(11-16(2)21(26-8)19(5)14-25-7)12-17(3)22(27-9)20(6)23(28-10)18(4)13-24/h11,13,16-23H,12,14H2,1-10H3/b15-11+.
What are the key properties of (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal?
(E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal has a molecular weight of 400.60 g/mol, XLogP of 4.39, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal is sourced from PubChem (CID 20660603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).