(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal

C11H16O2 — CID 142866167

IUPAC(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal
SMILESC=C/C=C(C=O)\C=C(/C)OC(C)C
InChIInChI=1S/C11H16O2/c1-5-6-11(8-12)7-10(4)13-9(2)3/h5-9H,1H2,2-4H3/b10-7+,11-6+
InChIKeyGECVGTDZQFVVAA-NXAIOARDSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal

(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal (PubChem CID 142866167) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal
PubChem CID142866167
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal
SMILESC=C/C=C(C=O)\C=C(/C)OC(C)C
InChIInChI=1S/C11H16O2/c1-5-6-11(8-12)7-10(4)13-9(2)3/h5-9H,1H2,2-4H3/b10-7+,11-6+
InChIKeyGECVGTDZQFVVAA-NXAIOARDSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yloxypenta-1,3-diene
CID 123824588
(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde
CID 166653083
(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene
CID 144678667
[(2Z)-2-formylpenta-2,4-dienylidene]tungsten
CID 58256469
(2S)-3-methylhexa-3,5-dien-2-ol
CID 91237293
2-propan-2-yloxyprop-2-enal
CID 143387365
(3Z,5E)-6,7-dimethyl-4-propan-2-ylocta-1,3,5-triene
CID 167471627
(2E)-2-methylpenta-2,4-diene-1,1-diol
CID 142275116
(3Z,5E)-6,7-dimethyl-4-propan-2-ylocta-1,3,5-triene;ethane
CID 167471626
2-[(2E)-penta-2,4-dien-2-yl]oxyacetic acid
CID 171093400
(2Z)-1-methoxy-2-methylpenta-2,4-dien-1-amine
CID 167020251
(2E)-2-methyl-1-(methylamino)penta-2,4-dien-1-ol
CID 134266797

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal?
The IUPAC name of (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal (CID 142866167) is (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal.
What is the SMILES notation for (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal?
The canonical SMILES for (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal is C=C/C=C(C=O)\C=C(/C)OC(C)C.
What is the InChIKey of (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal?
The InChIKey is GECVGTDZQFVVAA-NXAIOARDSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-6-11(8-12)7-10(4)13-9(2)3/h5-9H,1H2,2-4H3/b10-7+,11-6+.
What are the key properties of (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal?
(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal has a molecular weight of 180.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal is sourced from PubChem (CID 142866167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).