pent-3-ynyl propanoate

C8H12O2 — CID 131155733

IUPACpent-3-ynyl propanoate
SMILESCC#CCCOC(=O)CC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-10-8(9)4-2/h4,6-7H2,1-2H3
InChIKeyUDUOLRTZWPSMFQ-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.35
Rot. Bonds3

About pent-3-ynyl propanoate

pent-3-ynyl propanoate (PubChem CID 131155733) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is pent-3-ynyl propanoate.

Molecular Properties

Compound Namepent-3-ynyl propanoate
PubChem CID131155733
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namepent-3-ynyl propanoate
SMILESCC#CCCOC(=O)CC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-10-8(9)4-2/h4,6-7H2,1-2H3
InChIKeyUDUOLRTZWPSMFQ-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pent-3-ynyl propanoate 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

pent-3-ynyl 2-methylpropanoate
CID 88800531
bis(hepta-3,5-diynyl) hexanedioate
CID 102451688
hept-5-ynyl 2-aminoacetate
CID 118488806
pent-3-ynyl 2-(2-methylphenyl)acetate
CID 75453317
14-propanoyloxytetradecyl propanoate
CID 100931915
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
undec-8-ynyl propanoate
CID 132532033
2-tellanylethyl propanoate
CID 174440561
2-aminoethyl propanoate;zinc
CID 175266115
5-butylnonan-5-yl-(5-oxo-5-pent-3-ynoxypent-1-en-2-yl)tin
CID 141455602
oct-3-ynyl pentanoate
CID 175496394
2-hydroxyethyl propanoate;propanoic acid
CID 175568032

Frequently Asked Questions

What is the IUPAC name of pent-3-ynyl propanoate?
The IUPAC name of pent-3-ynyl propanoate (CID 131155733) is pent-3-ynyl propanoate.
What is the SMILES notation for pent-3-ynyl propanoate?
The canonical SMILES for pent-3-ynyl propanoate is CC#CCCOC(=O)CC.
What is the InChIKey of pent-3-ynyl propanoate?
The InChIKey is UDUOLRTZWPSMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6-7-10-8(9)4-2/h4,6-7H2,1-2H3.
What are the key properties of pent-3-ynyl propanoate?
pent-3-ynyl propanoate has a molecular weight of 140.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-ynyl propanoate is sourced from PubChem (CID 131155733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).