butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate

C11H18O3 — CID 165353919

IUPACbutyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
SMILESC=CC(=C)C[C@@H](O)C(=O)OCCCC
InChIInChI=1S/C11H18O3/c1-4-6-7-14-11(13)10(12)8-9(3)5-2/h5,10,12H,2-4,6-8H2,1H3/t10-/m1/s1
InChIKeyAXWITYBCCBRQFC-SNVBAGLBSA-N
MW198.26 g/mol
LogP1.82
Rot. Bonds7

About butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate

butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate (PubChem CID 165353919) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate.

Molecular Properties

Compound Namebutyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
PubChem CID165353919
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
SMILESC=CC(=C)C[C@@H](O)C(=O)OCCCC
InChIInChI=1S/C11H18O3/c1-4-6-7-14-11(13)10(12)8-9(3)5-2/h5,10,12H,2-4,6-8H2,1H3/t10-/m1/s1
InChIKeyAXWITYBCCBRQFC-SNVBAGLBSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-amino-2-hydroxybutanoate
CID 107837486
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
butyl carbamate;prop-2-enamide
CID 174431220
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
2-butoxycarbonylbut-3-enoic acid
CID 150960339
dibutyl 2-prop-2-enylbutanedioate
CID 13194779
tridecyl 2,3-dihydroxypropanoate
CID 141488973
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
tetradecyl 2,3-dihydroxypropanoate
CID 23624049

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate?
The IUPAC name of butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate (CID 165353919) is butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate.
What is the SMILES notation for butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate?
The canonical SMILES for butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate is C=CC(=C)C[C@@H](O)C(=O)OCCCC.
What is the InChIKey of butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate?
The InChIKey is AXWITYBCCBRQFC-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-7-14-11(13)10(12)8-9(3)5-2/h5,10,12H,2-4,6-8H2,1H3/t10-/m1/s1.
What are the key properties of butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate?
butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate is sourced from PubChem (CID 165353919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).