(E)-2-methyl-5,8-dioxonon-6-enal

C10H14O3 — CID 58435612

IUPAC(E)-2-methyl-5,8-dioxonon-6-enal
SMILESCC(=O)/C=C/C(=O)CCC(C)C=O
InChIInChI=1S/C10H14O3/c1-8(7-11)3-5-10(13)6-4-9(2)12/h4,6-8H,3,5H2,1-2H3/b6-4+
InChIKeyHXUNYQWMVUFLSV-GQCTYLIASA-N
MW182.22 g/mol
LogP1.32
Rot. Bonds6

About (E)-2-methyl-5,8-dioxonon-6-enal

(E)-2-methyl-5,8-dioxonon-6-enal (PubChem CID 58435612) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (E)-2-methyl-5,8-dioxonon-6-enal.

Molecular Properties

Compound Name(E)-2-methyl-5,8-dioxonon-6-enal
PubChem CID58435612
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(E)-2-methyl-5,8-dioxonon-6-enal
SMILESCC(=O)/C=C/C(=O)CCC(C)C=O
InChIInChI=1S/C10H14O3/c1-8(7-11)3-5-10(13)6-4-9(2)12/h4,6-8H,3,5H2,1-2H3/b6-4+
InChIKeyHXUNYQWMVUFLSV-GQCTYLIASA-N
XLogP1.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-dimethyl-5-oxoheptanal
CID 10511104
2-methyl-6-oxoheptanal
CID 14561323
(4S)-N-iodo-N,4-dimethyl-5-oxopentanamide
CID 137393180
2-methyl-5-oxooctanal
CID 155026119
non-3-ene-2,5-dione
CID 71327386
(E)-hex-3-ene-2,5-dione
CID 5363639
2,6,10-trimethyl-5-oxoundec-9-enal
CID 101143441
(E)-tridec-3-ene-2,5-dione
CID 12564114
(2R)-2-methyl-5-methylideneheptanal
CID 10240896
2,6-dimethylhept-5-enal
CID 158364508
(2S)-2-methyl-5-oxo-5-piperidin-1-ylpentanal
CID 90877548
2,9-dimethyldecanal
CID 21437669

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5,8-dioxonon-6-enal?
The IUPAC name of (E)-2-methyl-5,8-dioxonon-6-enal (CID 58435612) is (E)-2-methyl-5,8-dioxonon-6-enal.
What is the SMILES notation for (E)-2-methyl-5,8-dioxonon-6-enal?
The canonical SMILES for (E)-2-methyl-5,8-dioxonon-6-enal is CC(=O)/C=C/C(=O)CCC(C)C=O.
What is the InChIKey of (E)-2-methyl-5,8-dioxonon-6-enal?
The InChIKey is HXUNYQWMVUFLSV-GQCTYLIASA-N. The full InChI is InChI=1S/C10H14O3/c1-8(7-11)3-5-10(13)6-4-9(2)12/h4,6-8H,3,5H2,1-2H3/b6-4+.
What are the key properties of (E)-2-methyl-5,8-dioxonon-6-enal?
(E)-2-methyl-5,8-dioxonon-6-enal has a molecular weight of 182.22 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5,8-dioxonon-6-enal is sourced from PubChem (CID 58435612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).