ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate

C9H16O3 — CID 13299635

IUPACethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8?/m0/s1
InChIKeyYMPWKFGMHPVJEV-JAMMHHFISA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds5

About ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate

ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate (PubChem CID 13299635) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate
PubChem CID13299635
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8?/m0/s1
InChIKeyYMPWKFGMHPVJEV-JAMMHHFISA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate?
The IUPAC name of ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate (CID 13299635) is ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate is C=CCC(C(=O)OCC)[C@H](C)O.
What is the InChIKey of ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate?
The InChIKey is YMPWKFGMHPVJEV-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8?/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate?
ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-hydroxyethyl]pent-4-enoate is sourced from PubChem (CID 13299635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).