(E)-7-methyl-6-oxooct-4-enoic acid

C9H14O3 — CID 176584292

IUPAC(E)-7-methyl-6-oxooct-4-enoic acid
SMILESCC(C)C(=O)/C=C/CCC(=O)O
InChIInChI=1S/C9H14O3/c1-7(2)8(10)5-3-4-6-9(11)12/h3,5,7H,4,6H2,1-2H3,(H,11,12)/b5-3+
InChIKeyYYADQNBLPZGUSM-HWKANZROSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds5

About (E)-7-methyl-6-oxooct-4-enoic acid

(E)-7-methyl-6-oxooct-4-enoic acid (PubChem CID 176584292) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-7-methyl-6-oxooct-4-enoic acid.

Molecular Properties

Compound Name(E)-7-methyl-6-oxooct-4-enoic acid
PubChem CID176584292
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-7-methyl-6-oxooct-4-enoic acid
SMILESCC(C)C(=O)/C=C/CCC(=O)O
InChIInChI=1S/C9H14O3/c1-7(2)8(10)5-3-4-6-9(11)12/h3,5,7H,4,6H2,1-2H3,(H,11,12)/b5-3+
InChIKeyYYADQNBLPZGUSM-HWKANZROSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
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

7-methyl-6-oxooct-4-enal
CID 131863005
(Z)-6-methylhept-4-enoic acid
CID 55298227
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
(E)-6-amino-6-oxohex-4-enoic acid
CID 15250668
(4E,6E)-8-methylnona-4,6-dienoic acid
CID 169444513
buta-1,3-diene;hex-2-enedioic acid
CID 88804765
tert-butyl (E)-9-methyl-8-oxodec-6-enoate
CID 157137993
hept-4-enoic acid;hydrochloride
CID 143782457
5-fluoropent-4-enoic acid
CID 173120467
(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
CID 44602959
(4Z,7Z,10Z)-dodeca-4,7,10-trienoic acid
CID 88900992

Frequently Asked Questions

What is the IUPAC name of (E)-7-methyl-6-oxooct-4-enoic acid?
The IUPAC name of (E)-7-methyl-6-oxooct-4-enoic acid (CID 176584292) is (E)-7-methyl-6-oxooct-4-enoic acid.
What is the SMILES notation for (E)-7-methyl-6-oxooct-4-enoic acid?
The canonical SMILES for (E)-7-methyl-6-oxooct-4-enoic acid is CC(C)C(=O)/C=C/CCC(=O)O.
What is the InChIKey of (E)-7-methyl-6-oxooct-4-enoic acid?
The InChIKey is YYADQNBLPZGUSM-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)8(10)5-3-4-6-9(11)12/h3,5,7H,4,6H2,1-2H3,(H,11,12)/b5-3+.
What are the key properties of (E)-7-methyl-6-oxooct-4-enoic acid?
(E)-7-methyl-6-oxooct-4-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-6-oxooct-4-enoic acid is sourced from PubChem (CID 176584292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).