5-ethyl-2-methyl-4-oxohept-2-enoic acid

C10H16O3 — CID 173318220

IUPAC5-ethyl-2-methyl-4-oxohept-2-enoic acid
SMILESCCC(CC)C(=O)C=C(C)C(=O)O
InChIInChI=1S/C10H16O3/c1-4-8(5-2)9(11)6-7(3)10(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)
InChIKeyWCNBCUZHXHFMRT-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.02
Rot. Bonds5

About 5-ethyl-2-methyl-4-oxohept-2-enoic acid

5-ethyl-2-methyl-4-oxohept-2-enoic acid (PubChem CID 173318220) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-ethyl-2-methyl-4-oxohept-2-enoic acid.

Molecular Properties

Compound Name5-ethyl-2-methyl-4-oxohept-2-enoic acid
PubChem CID173318220
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name5-ethyl-2-methyl-4-oxohept-2-enoic acid
SMILESCCC(CC)C(=O)C=C(C)C(=O)O
InChIInChI=1S/C10H16O3/c1-4-8(5-2)9(11)6-7(3)10(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)
InChIKeyWCNBCUZHXHFMRT-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-ethyl-4-oxo-2-pentan-3-ylhept-2-enoic acid
CID 175456584
5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid
CID 141016936
3-ethyl-2-oxopentanal
CID 54305877
3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile
CID 174020186
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
CID 156621974
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
(Z)-3-ethyl-7-methyl-6-(propan-2-ylamino)oct-5-en-4-one
CID 170678479
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816
formaldehyde;2-methyl-4-oxohept-2-enoic acid
CID 88664634
(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
CID 11309745

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-4-oxohept-2-enoic acid?
The IUPAC name of 5-ethyl-2-methyl-4-oxohept-2-enoic acid (CID 173318220) is 5-ethyl-2-methyl-4-oxohept-2-enoic acid.
What is the SMILES notation for 5-ethyl-2-methyl-4-oxohept-2-enoic acid?
The canonical SMILES for 5-ethyl-2-methyl-4-oxohept-2-enoic acid is CCC(CC)C(=O)C=C(C)C(=O)O.
What is the InChIKey of 5-ethyl-2-methyl-4-oxohept-2-enoic acid?
The InChIKey is WCNBCUZHXHFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-8(5-2)9(11)6-7(3)10(12)13/h6,8H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-ethyl-2-methyl-4-oxohept-2-enoic acid?
5-ethyl-2-methyl-4-oxohept-2-enoic acid has a molecular weight of 184.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-4-oxohept-2-enoic acid is sourced from PubChem (CID 173318220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).