2-(2-propoxyethoxy)ethyl pent-4-ynoate

C12H20O4 — CID 134215375

IUPAC2-(2-propoxyethoxy)ethyl pent-4-ynoate
SMILESC#CCCC(=O)OCCOCCOCCC
InChIInChI=1S/C12H20O4/c1-3-5-6-12(13)16-11-10-15-9-8-14-7-4-2/h1H,4-11H2,2H3
InChIKeyHVYOAVVBXCJQDG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.39
Rot. Bonds10

About 2-(2-propoxyethoxy)ethyl pent-4-ynoate

2-(2-propoxyethoxy)ethyl pent-4-ynoate (PubChem CID 134215375) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(2-propoxyethoxy)ethyl pent-4-ynoate.

Molecular Properties

Compound Name2-(2-propoxyethoxy)ethyl pent-4-ynoate
PubChem CID134215375
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(2-propoxyethoxy)ethyl pent-4-ynoate
SMILESC#CCCC(=O)OCCOCCOCCC
InChIInChI=1S/C12H20O4/c1-3-5-6-12(13)16-11-10-15-9-8-14-7-4-2/h1H,4-11H2,2H3
InChIKeyHVYOAVVBXCJQDG-UHFFFAOYSA-N
XLogP1.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-propoxyethoxy)ethyl pent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl pent-4-ynoate
CID 82363239
2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
propyl undec-10-ynoate
CID 91697638
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
2-propoxyethyl 3-(diethylamino)propanoate
CID 58184879
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
bis(3-propoxypropyl) hexanedioate
CID 174802487
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-butanoyloxyethoxy)ethyl pentanoate
CID 90142854

Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxyethoxy)ethyl pent-4-ynoate?
The IUPAC name of 2-(2-propoxyethoxy)ethyl pent-4-ynoate (CID 134215375) is 2-(2-propoxyethoxy)ethyl pent-4-ynoate.
What is the SMILES notation for 2-(2-propoxyethoxy)ethyl pent-4-ynoate?
The canonical SMILES for 2-(2-propoxyethoxy)ethyl pent-4-ynoate is C#CCCC(=O)OCCOCCOCCC.
What is the InChIKey of 2-(2-propoxyethoxy)ethyl pent-4-ynoate?
The InChIKey is HVYOAVVBXCJQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-6-12(13)16-11-10-15-9-8-14-7-4-2/h1H,4-11H2,2H3.
What are the key properties of 2-(2-propoxyethoxy)ethyl pent-4-ynoate?
2-(2-propoxyethoxy)ethyl pent-4-ynoate has a molecular weight of 228.29 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyethoxy)ethyl pent-4-ynoate is sourced from PubChem (CID 134215375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).