(2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal

C17H28O3 — CID 15295795

IUPAC(2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCOCOC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C17H28O3/c1-15(7-5-9-16(2)11-12-18)8-6-10-17(3)13-20-14-19-4/h7,10-12H,5-6,8-9,13-14H2,1-4H3/b15-7+,16-11+,17-10+
InChIKeyOBMDUZHDOPUPSR-UFGDOSOLSA-N
MW280.41 g/mol
LogP4.21
Rot. Bonds11

About (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal

(2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal (PubChem CID 15295795) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal.

Molecular Properties

Compound Name(2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
PubChem CID15295795
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCOCOC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C17H28O3/c1-15(7-5-9-16(2)11-12-18)8-6-10-17(3)13-20-14-19-4/h7,10-12H,5-6,8-9,13-14H2,1-4H3/b15-7+,16-11+,17-10+
InChIKeyOBMDUZHDOPUPSR-UFGDOSOLSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
The IUPAC name of (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal (CID 15295795) is (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal.
What is the SMILES notation for (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
The canonical SMILES for (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal is COCOC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=O.
What is the InChIKey of (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
The InChIKey is OBMDUZHDOPUPSR-UFGDOSOLSA-N. The full InChI is InChI=1S/C17H28O3/c1-15(7-5-9-16(2)11-12-18)8-6-10-17(3)13-20-14-19-4/h7,10-12H,5-6,8-9,13-14H2,1-4H3/b15-7+,16-11+,17-10+.
What are the key properties of (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
(2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal has a molecular weight of 280.41 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal is sourced from PubChem (CID 15295795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).