(2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal

C11H12O2 — CID 87802317

IUPAC(2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal
SMILESCC(/C=C/C1C=CC=CO1)=C\C=O
InChIInChI=1S/C11H12O2/c1-10(7-8-12)5-6-11-4-2-3-9-13-11/h2-9,11H,1H3/b6-5+,10-7+
InChIKeyNAZNQBNTJDSMQD-WEYXYWBQSA-N
MW176.22 g/mol
LogP2.16
Rot. Bonds3

About (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal

(2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal (PubChem CID 87802317) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal
PubChem CID87802317
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name(2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal
SMILESCC(/C=C/C1C=CC=CO1)=C\C=O
InChIInChI=1S/C11H12O2/c1-10(7-8-12)5-6-11-4-2-3-9-13-11/h2-9,11H,1H3/b6-5+,10-7+
InChIKeyNAZNQBNTJDSMQD-WEYXYWBQSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-Propenal, 3-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-, (2E)-
CID 5387141
3-(4-Methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
CID 187016
Citreopyrone A
CID 10751389
5-(4-Methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal
CID 85255842
3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal
CID 162902060
(E)-3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal
CID 163186452
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
2,2-Dimethyl-2h-pyran-5-carbaldehyde
CID 14116468
(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one
CID 134874439
4-[(1E,3E)-hexa-1,3-dienyl]pyran-2-one
CID 135040101
(Z)-3-(3-propan-2-ylideneoxiran-2-yl)prop-2-enal
CID 178340103
4-methyl-2-(2-methylprop-1-enyl)-2H-pyran
CID 22402178

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal (CID 87802317) is (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal is CC(/C=C/C1C=CC=CO1)=C\C=O.
What is the InChIKey of (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal?
The InChIKey is NAZNQBNTJDSMQD-WEYXYWBQSA-N. The full InChI is InChI=1S/C11H12O2/c1-10(7-8-12)5-6-11-4-2-3-9-13-11/h2-9,11H,1H3/b6-5+,10-7+.
What are the key properties of (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal?
(2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal has a molecular weight of 176.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(2H-pyran-2-yl)penta-2,4-dienal is sourced from PubChem (CID 87802317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).