methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate

C13H24O4 — CID 89257896

IUPACmethyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC)[C@H](O)COCCCC
InChIInChI=1S/C13H24O4/c1-5-7-9-17-10-11(14)13(3,8-6-2)12(15)16-4/h6,11,14H,2,5,7-10H2,1,3-4H3/t11-,13+/m1/s1
InChIKeySRZBFSRCPZCREI-YPMHNXCESA-N
MW244.33 g/mol
LogP1.92
Rot. Bonds9

About methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate

methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate (PubChem CID 89257896) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate
PubChem CID89257896
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC)[C@H](O)COCCCC
InChIInChI=1S/C13H24O4/c1-5-7-9-17-10-11(14)13(3,8-6-2)12(15)16-4/h6,11,14H,2,5,7-10H2,1,3-4H3/t11-,13+/m1/s1
InChIKeySRZBFSRCPZCREI-YPMHNXCESA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate?
The IUPAC name of methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate (CID 89257896) is methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate is C=CC[C@](C)(C(=O)OC)[C@H](O)COCCCC.
What is the InChIKey of methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate?
The InChIKey is SRZBFSRCPZCREI-YPMHNXCESA-N. The full InChI is InChI=1S/C13H24O4/c1-5-7-9-17-10-11(14)13(3,8-6-2)12(15)16-4/h6,11,14H,2,5,7-10H2,1,3-4H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate?
methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate has a molecular weight of 244.33 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-2-butoxy-1-hydroxyethyl]-2-methylpent-4-enoate is sourced from PubChem (CID 89257896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).