hex-3-ynyl acetate

C8H12O2 — CID 11622344

IUPAChex-3-ynyl acetate
SMILESCCC#CCCOC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,6-7H2,1-2H3
InChIKeyRNUBXSIPDSOAFM-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.35
Rot. Bonds2

About hex-3-ynyl acetate

hex-3-ynyl acetate (PubChem CID 11622344) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is hex-3-ynyl acetate.

Molecular Properties

Compound Namehex-3-ynyl acetate
PubChem CID11622344
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namehex-3-ynyl acetate
SMILESCCC#CCCOC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,6-7H2,1-2H3
InChIKeyRNUBXSIPDSOAFM-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Related Compounds

bis(hex-3-ynyl) oxalate
CID 175024921
5-acetyloxypent-3-ynyl acetate
CID 58361952
pent-2-ynyl acetate
CID 11062392
7-cyanohept-3-ynyl acetate
CID 102340058
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459
2-cyanoethyl acetate;ethane
CID 145130643
8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
propyl acetate;hydrate
CID 122690555
4-thiophen-2-ylbut-3-ynyl acetate
CID 173182439
diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185390
12-chlorododec-7-ynyl acetate
CID 134994836
undec-8-ynyl propanoate
CID 132532033

Frequently Asked Questions

What is the IUPAC name of hex-3-ynyl acetate?
The IUPAC name of hex-3-ynyl acetate (CID 11622344) is hex-3-ynyl acetate.
What is the SMILES notation for hex-3-ynyl acetate?
The canonical SMILES for hex-3-ynyl acetate is CCC#CCCOC(C)=O.
What is the InChIKey of hex-3-ynyl acetate?
The InChIKey is RNUBXSIPDSOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,6-7H2,1-2H3.
What are the key properties of hex-3-ynyl acetate?
hex-3-ynyl acetate has a molecular weight of 140.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-ynyl acetate is sourced from PubChem (CID 11622344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).