2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde

C12H18O2 — CID 143346785

IUPAC2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde
SMILESC=C/C(=C\C/C=C(\C)CC)OCC=O
InChIInChI=1S/C12H18O2/c1-4-11(3)7-6-8-12(5-2)14-10-9-13/h5,7-9H,2,4,6,10H2,1,3H3/b11-7+,12-8+
InChIKeySINYOIHBDVOKSB-MKICQXMISA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds7

About 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde

2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde (PubChem CID 143346785) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde
PubChem CID143346785
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde
SMILESC=C/C(=C\C/C=C(\C)CC)OCC=O
InChIInChI=1S/C12H18O2/c1-4-11(3)7-6-8-12(5-2)14-10-9-13/h5,7-9H,2,4,6,10H2,1,3H3/b11-7+,12-8+
InChIKeySINYOIHBDVOKSB-MKICQXMISA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[(2E,4Z)-7,7,7-trifluoro-6-methylhepta-2,4-dien-3-yl]oxyacetaldehyde
CID 144328460
2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal
CID 168907567
(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one
CID 134874439
Carbanide;1-(2,6-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
CID 59905131
(2E)-2-(2-methylprop-2-enoxy)hexa-2,5-dienal
CID 88474016
2-(2,4-Dimethylcyclohexa-1,5-dien-1-yl)oxyacetaldehyde
CID 89574612
2-(3-Methylhexa-3,5-dien-2-yloxy)butanal
CID 123755669
2-[(5E,7Z)-6-methoxy-4-methylidenedodeca-5,7-dien-3-yl]oxyacetaldehyde
CID 139566951
5-(propan-2-yloxymethylidene)-2H-furan-2-carbaldehyde
CID 141490883
acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene
CID 142062098
2-Cyclohexa-1,5-dien-1-yloxyacetaldehyde
CID 142289150
2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal
CID 142465216

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde?
The IUPAC name of 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde (CID 143346785) is 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde?
The canonical SMILES for 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde is C=C/C(=C\C/C=C(\C)CC)OCC=O.
What is the InChIKey of 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde?
The InChIKey is SINYOIHBDVOKSB-MKICQXMISA-N. The full InChI is InChI=1S/C12H18O2/c1-4-11(3)7-6-8-12(5-2)14-10-9-13/h5,7-9H,2,4,6,10H2,1,3H3/b11-7+,12-8+.
What are the key properties of 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde?
2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde has a molecular weight of 194.27 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,6E)-7-methylnona-1,3,6-trien-3-yl]oxyacetaldehyde is sourced from PubChem (CID 143346785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).