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

C17H28O3 — CID 57206388

IUPAC12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCOCOCC(C)=CCCC(C)=CCCC(C)=CC=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
InChIKeyOBMDUZHDOPUPSR-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.21
Rot. Bonds11

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

12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal (PubChem CID 57206388) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal.

Molecular Properties

Compound Name12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
PubChem CID57206388
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCOCOCC(C)=CCCC(C)=CCCC(C)=CC=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
InChIKeyOBMDUZHDOPUPSR-UHFFFAOYSA-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'}

Analyze 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal with MolForge

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Related Compounds

(E)-5-bromo-1-(methoxymethoxy)-2-methylpent-2-ene
CID 11586609
3,7-dimethylocta-2,6-dienal
CID 8843
(5E,9E)-11-methoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 88828035
CID 175955047
CID 175955047
1-(methoxymethoxy)-3,7-dimethylocta-2,6-diene
CID 3018010
3,7,11-trimethyl-10-oxododeca-2,6,11-trienal
CID 56612605
(2E,6E,10E,14E)-16-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 101334323
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
CID 173348551
(2E,6E)-3,7-dimethyl-8-prop-2-enoxyocta-2,6-dien-1-ol
CID 164608860

Frequently Asked Questions

What is the IUPAC name of 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
The IUPAC name of 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal (CID 57206388) is 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal.
What is the SMILES notation for 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
The canonical SMILES for 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal is COCOCC(C)=CCCC(C)=CCCC(C)=CC=O.
What is the InChIKey of 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
The InChIKey is OBMDUZHDOPUPSR-UHFFFAOYSA-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.
What are the key properties of 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal?
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 12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal is sourced from PubChem (CID 57206388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).