methyl (2S)-2-acetyloxypent-4-enoate

C8H12O4 — CID 11513826

IUPACmethyl (2S)-2-acetyloxypent-4-enoate
SMILESC=CC[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-7(8(10)11-3)12-6(2)9/h4,7H,1,5H2,2-3H3/t7-/m0/s1
InChIKeyLJVHMIMTCUQHPM-ZETCQYMHSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About methyl (2S)-2-acetyloxypent-4-enoate

methyl (2S)-2-acetyloxypent-4-enoate (PubChem CID 11513826) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxypent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxypent-4-enoate
PubChem CID11513826
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (2S)-2-acetyloxypent-4-enoate
SMILESC=CC[C@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-7(8(10)11-3)12-6(2)9/h4,7H,1,5H2,2-3H3/t7-/m0/s1
InChIKeyLJVHMIMTCUQHPM-ZETCQYMHSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxypent-4-enoate?
The IUPAC name of methyl (2S)-2-acetyloxypent-4-enoate (CID 11513826) is methyl (2S)-2-acetyloxypent-4-enoate.
What is the SMILES notation for methyl (2S)-2-acetyloxypent-4-enoate?
The canonical SMILES for methyl (2S)-2-acetyloxypent-4-enoate is C=CC[C@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetyloxypent-4-enoate?
The InChIKey is LJVHMIMTCUQHPM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-7(8(10)11-3)12-6(2)9/h4,7H,1,5H2,2-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxypent-4-enoate?
methyl (2S)-2-acetyloxypent-4-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxypent-4-enoate is sourced from PubChem (CID 11513826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).