formaldehyde;2-methyl-4-oxohept-2-enoic acid

C10H16O5 — CID 88664634

IUPACformaldehyde;2-methyl-4-oxohept-2-enoic acid
SMILESC=O.C=O.CCCC(=O)C=C(C)C(=O)O
InChIInChI=1S/C8H12O3.2CH2O/c1-3-4-7(9)5-6(2)8(10)11;2*1-2/h5H,3-4H2,1-2H3,(H,10,11);2*1H2
InChIKeyFHUSPHASVHQRJD-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.02
Rot. Bonds4

About formaldehyde;2-methyl-4-oxohept-2-enoic acid

formaldehyde;2-methyl-4-oxohept-2-enoic acid (PubChem CID 88664634) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is formaldehyde;2-methyl-4-oxohept-2-enoic acid.

Molecular Properties

Compound Nameformaldehyde;2-methyl-4-oxohept-2-enoic acid
PubChem CID88664634
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameformaldehyde;2-methyl-4-oxohept-2-enoic acid
SMILESC=O.C=O.CCCC(=O)C=C(C)C(=O)O
InChIInChI=1S/C8H12O3.2CH2O/c1-3-4-7(9)5-6(2)8(10)11;2*1-2/h5H,3-4H2,1-2H3,(H,10,11);2*1H2
InChIKeyFHUSPHASVHQRJD-UHFFFAOYSA-N
XLogP1.02
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one
CID 139990275
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
(5Z)-6-propan-2-ylocta-5,7-dien-4-one
CID 177048553
5-ethyl-2-methyl-4-oxohept-2-enoic acid
CID 173318220
(Z)-2-methylbut-2-enedioic acid;pentanedioic acid
CID 175143944
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
2-methyl-4-oxotridec-2-enamide
CID 141089964
4-butanoyl-2-methylpent-2-enedioic acid
CID 91564406
(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
CID 11309745

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-methyl-4-oxohept-2-enoic acid?
The IUPAC name of formaldehyde;2-methyl-4-oxohept-2-enoic acid (CID 88664634) is formaldehyde;2-methyl-4-oxohept-2-enoic acid.
What is the SMILES notation for formaldehyde;2-methyl-4-oxohept-2-enoic acid?
The canonical SMILES for formaldehyde;2-methyl-4-oxohept-2-enoic acid is C=O.C=O.CCCC(=O)C=C(C)C(=O)O.
What is the InChIKey of formaldehyde;2-methyl-4-oxohept-2-enoic acid?
The InChIKey is FHUSPHASVHQRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.2CH2O/c1-3-4-7(9)5-6(2)8(10)11;2*1-2/h5H,3-4H2,1-2H3,(H,10,11);2*1H2.
What are the key properties of formaldehyde;2-methyl-4-oxohept-2-enoic acid?
formaldehyde;2-methyl-4-oxohept-2-enoic acid has a molecular weight of 216.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-methyl-4-oxohept-2-enoic acid is sourced from PubChem (CID 88664634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).