(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid

C12H20O3 — CID 90700228

IUPAC(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid
SMILESCCCCC(=CC[C@H](C)CC=O)C(=O)O
InChIInChI=1S/C12H20O3/c1-3-4-5-11(12(14)15)7-6-10(2)8-9-13/h7,9-10H,3-6,8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyYNTJEWXWKURREM-JTQLQIEISA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds8

About (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid

(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid (PubChem CID 90700228) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid.

Molecular Properties

Compound Name(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid
PubChem CID90700228
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid
SMILESCCCCC(=CC[C@H](C)CC=O)C(=O)O
InChIInChI=1S/C12H20O3/c1-3-4-5-11(12(14)15)7-6-10(2)8-9-13/h7,9-10H,3-6,8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyYNTJEWXWKURREM-JTQLQIEISA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(hydroxymethylidene)hexanoic acid
CID 87593168
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
4-oxobutan-2-yl pentanoate
CID 88537398
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride
CID 173220957
2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
CID 87072753
2-octylpent-2-enedioic acid
CID 78151404
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
2,5-dimethylheptadec-2-enoic acid
CID 54050790
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
(E,3S)-3,5-dimethylnon-4-enal
CID 100974703

Frequently Asked Questions

What is the IUPAC name of (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid?
The IUPAC name of (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid (CID 90700228) is (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid.
What is the SMILES notation for (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid?
The canonical SMILES for (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid is CCCCC(=CC[C@H](C)CC=O)C(=O)O.
What is the InChIKey of (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid?
The InChIKey is YNTJEWXWKURREM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-11(12(14)15)7-6-10(2)8-9-13/h7,9-10H,3-6,8H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid?
(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid is sourced from PubChem (CID 90700228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).