hex-5-enyl 2-methyl-3-oxobutanoate

C11H18O3 — CID 102590101

IUPAChex-5-enyl 2-methyl-3-oxobutanoate
SMILESC=CCCCCOC(=O)C(C)C(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-8-14-11(13)9(2)10(3)12/h4,9H,1,5-8H2,2-3H3
InChIKeyFVMMVIYDSMZNTE-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds7

About hex-5-enyl 2-methyl-3-oxobutanoate

hex-5-enyl 2-methyl-3-oxobutanoate (PubChem CID 102590101) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is hex-5-enyl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namehex-5-enyl 2-methyl-3-oxobutanoate
PubChem CID102590101
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namehex-5-enyl 2-methyl-3-oxobutanoate
SMILESC=CCCCCOC(=O)C(C)C(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-8-14-11(13)9(2)10(3)12/h4,9H,1,5-8H2,2-3H3
InChIKeyFVMMVIYDSMZNTE-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

oct-7-enyl 2-methylpropanoate
CID 87633860
hex-5-enyl acetate
CID 537536
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
heptyl 2-methyl-3-oxobutanoate
CID 176903126
sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate
CID 173314376
hexadec-15-enyl carbonochloridate
CID 139984771
pent-4-enyl (2R)-2,4-dimethylpent-4-enoate
CID 135013012
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
(Z)-3-hex-5-enoxycarbonyl-4-methyl-2-propan-2-ylpent-2-enoic acid
CID 175563329

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl 2-methyl-3-oxobutanoate?
The IUPAC name of hex-5-enyl 2-methyl-3-oxobutanoate (CID 102590101) is hex-5-enyl 2-methyl-3-oxobutanoate.
What is the SMILES notation for hex-5-enyl 2-methyl-3-oxobutanoate?
The canonical SMILES for hex-5-enyl 2-methyl-3-oxobutanoate is C=CCCCCOC(=O)C(C)C(C)=O.
What is the InChIKey of hex-5-enyl 2-methyl-3-oxobutanoate?
The InChIKey is FVMMVIYDSMZNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-7-8-14-11(13)9(2)10(3)12/h4,9H,1,5-8H2,2-3H3.
What are the key properties of hex-5-enyl 2-methyl-3-oxobutanoate?
hex-5-enyl 2-methyl-3-oxobutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 102590101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).