2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal

C15H20O3 — CID 89416536

IUPAC2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal
SMILESC/C=c1/ccc(=O)o/c1=C/CC(C=O)CC(C)C
InChIInChI=1S/C15H20O3/c1-4-13-6-8-15(17)18-14(13)7-5-12(10-16)9-11(2)3/h4,6-8,10-12H,5,9H2,1-3H3/b13-4-,14-7+
InChIKeyUNHQDYDWXDKMEW-VNGCSOBGSA-N
MW248.32 g/mol
LogP1.47
Rot. Bonds5

About 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal

2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal (PubChem CID 89416536) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal.

Molecular Properties

Compound Name2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal
PubChem CID89416536
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal
SMILESC/C=c1/ccc(=O)o/c1=C/CC(C=O)CC(C)C
InChIInChI=1S/C15H20O3/c1-4-13-6-8-15(17)18-14(13)7-5-12(10-16)9-11(2)3/h4,6-8,10-12H,5,9H2,1-3H3/b13-4-,14-7+
InChIKeyUNHQDYDWXDKMEW-VNGCSOBGSA-N
XLogP1.47
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal?
The IUPAC name of 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal (CID 89416536) is 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal.
What is the SMILES notation for 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal?
The canonical SMILES for 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal is C/C=c1/ccc(=O)o/c1=C/CC(C=O)CC(C)C.
What is the InChIKey of 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal?
The InChIKey is UNHQDYDWXDKMEW-VNGCSOBGSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-13-6-8-15(17)18-14(13)7-5-12(10-16)9-11(2)3/h4,6-8,10-12H,5,9H2,1-3H3/b13-4-,14-7+.
What are the key properties of 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal?
2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal has a molecular weight of 248.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal is sourced from PubChem (CID 89416536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).