ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate

C12H22O4 — CID 14915897

IUPACethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(C)OCCCO
InChIInChI=1S/C12H22O4/c1-4-7-11(12(14)15-5-2)10(3)16-9-6-8-13/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyDFJTWHOYIUETRJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.53
Rot. Bonds9

About ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate

ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate (PubChem CID 14915897) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate
PubChem CID14915897
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(C)OCCCO
InChIInChI=1S/C12H22O4/c1-4-7-11(12(14)15-5-2)10(3)16-9-6-8-13/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyDFJTWHOYIUETRJ-UHFFFAOYSA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.53
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 ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate?
The IUPAC name of ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate (CID 14915897) is ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate is C=CCC(C(=O)OCC)C(C)OCCCO.
What is the InChIKey of ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate?
The InChIKey is DFJTWHOYIUETRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-7-11(12(14)15-5-2)10(3)16-9-6-8-13/h4,10-11,13H,1,5-9H2,2-3H3.
What are the key properties of ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate?
ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-hydroxypropoxy)ethyl]pent-4-enoate is sourced from PubChem (CID 14915897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).