2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde

C10H14O2 — CID 143149644

IUPAC2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde
SMILESC=C(C)/C(=C\C=C/C)OCC=O
InChIInChI=1S/C10H14O2/c1-4-5-6-10(9(2)3)12-8-7-11/h4-7H,2,8H2,1,3H3/b5-4-,10-6+
InChIKeyZRAIAVZSDXOAHJ-VWJYOPCBSA-N
MW166.22 g/mol
LogP2.24
Rot. Bonds5

About 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde

2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde (PubChem CID 143149644) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde
PubChem CID143149644
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde
SMILESC=C(C)/C(=C\C=C/C)OCC=O
InChIInChI=1S/C10H14O2/c1-4-5-6-10(9(2)3)12-8-7-11/h4-7H,2,8H2,1,3H3/b5-4-,10-6+
InChIKeyZRAIAVZSDXOAHJ-VWJYOPCBSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.24
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one
CID 134874439
2-[(2E,4Z)-7,7,7-trifluoro-6-methylhepta-2,4-dien-3-yl]oxyacetaldehyde
CID 144328461
2-Methylpyran-2-carbaldehyde
CID 18185038
1-(3,5-Dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
CID 58711671
(2E)-2-(2-methylprop-2-enoxy)hexa-2,5-dienal
CID 88474016
(2R)-2-cyclohexa-1,5-dien-1-yloxypropanal
CID 88943880
2-(2,4-Dimethylcyclohexa-1,5-dien-1-yl)oxyacetaldehyde
CID 89574612
2-(1-Methoxyprop-2-enylidene)hexa-3,5-dienal
CID 90757380
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde
CID 122435793
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde?
The IUPAC name of 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde (CID 143149644) is 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde?
The canonical SMILES for 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde is C=C(C)/C(=C\C=C/C)OCC=O.
What is the InChIKey of 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde?
The InChIKey is ZRAIAVZSDXOAHJ-VWJYOPCBSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-5-6-10(9(2)3)12-8-7-11/h4-7H,2,8H2,1,3H3/b5-4-,10-6+.
What are the key properties of 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde?
2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde has a molecular weight of 166.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxyacetaldehyde is sourced from PubChem (CID 143149644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).