butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate

C13H18O5 — CID 132933423

IUPACbutyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@@H]1O[C@@](C)(O)C=CC1=O
InChIInChI=1S/C13H18O5/c1-4-5-8-17-12(15)9(2)11-10(14)6-7-13(3,16)18-11/h6-7,11,16H,2,4-5,8H2,1,3H3/t11-,13+/m0/s1
InChIKeyKILRLPSRNURGCE-WCQYABFASA-N
MW254.28 g/mol
LogP1.12
Rot. Bonds5

About butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate

butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate (PubChem CID 132933423) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate
PubChem CID132933423
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namebutyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@@H]1O[C@@](C)(O)C=CC1=O
InChIInChI=1S/C13H18O5/c1-4-5-8-17-12(15)9(2)11-10(14)6-7-13(3,16)18-11/h6-7,11,16H,2,4-5,8H2,1,3H3/t11-,13+/m0/s1
InChIKeyKILRLPSRNURGCE-WCQYABFASA-N
XLogP1.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate with MolForge

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Related Compounds

butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene
CID 157127999
butyl 2-hydroxyprop-2-enoate
CID 18317140
(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium
CID 57170185
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)prop-2-enoate
CID 175495478
2-butoxycarbonylprop-2-enoic acid
CID 18618552
butyl 2-(trimethylsilylmethyl)prop-2-enoate
CID 87213059
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
tetradecyl 2-sulfanylprop-2-enoate
CID 150466846
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate?
The IUPAC name of butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate (CID 132933423) is butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate?
The canonical SMILES for butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate is C=C(C(=O)OCCCC)[C@@H]1O[C@@](C)(O)C=CC1=O.
What is the InChIKey of butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate?
The InChIKey is KILRLPSRNURGCE-WCQYABFASA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-8-17-12(15)9(2)11-10(14)6-7-13(3,16)18-11/h6-7,11,16H,2,4-5,8H2,1,3H3/t11-,13+/m0/s1.
What are the key properties of butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate?
butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2S,6R)-6-hydroxy-6-methyl-3-oxopyran-2-yl]prop-2-enoate is sourced from PubChem (CID 132933423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).