methyl 5-acetyloxy-2,2-diethylpent-3-ynoate

C12H18O4 — CID 16638759

IUPACmethyl 5-acetyloxy-2,2-diethylpent-3-ynoate
SMILESCCC(C#CCOC(C)=O)(CC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-12(6-2,11(14)15-4)8-7-9-16-10(3)13/h5-6,9H2,1-4H3
InChIKeyYHYPPVDYZAIYRZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds4

About methyl 5-acetyloxy-2,2-diethylpent-3-ynoate

methyl 5-acetyloxy-2,2-diethylpent-3-ynoate (PubChem CID 16638759) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 5-acetyloxy-2,2-diethylpent-3-ynoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-2,2-diethylpent-3-ynoate
PubChem CID16638759
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 5-acetyloxy-2,2-diethylpent-3-ynoate
SMILESCCC(C#CCOC(C)=O)(CC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-12(6-2,11(14)15-4)8-7-9-16-10(3)13/h5-6,9H2,1-4H3
InChIKeyYHYPPVDYZAIYRZ-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pent-2-ynyl acetate
CID 11062392
8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
5-acetyloxypent-3-ynyl acetate
CID 58361952
butane-2,3-dione;5-oxohex-2-ynyl acetate
CID 5314359
prop-2-ynyl acetate
CID 101079609
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
methyl 2-(acetyloxymethyl)-2-butylhexanoate
CID 174735113
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
methane;methyl 2,2-dimethylbutanoate
CID 161256043
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
CID 158550023

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-2,2-diethylpent-3-ynoate?
The IUPAC name of methyl 5-acetyloxy-2,2-diethylpent-3-ynoate (CID 16638759) is methyl 5-acetyloxy-2,2-diethylpent-3-ynoate.
What is the SMILES notation for methyl 5-acetyloxy-2,2-diethylpent-3-ynoate?
The canonical SMILES for methyl 5-acetyloxy-2,2-diethylpent-3-ynoate is CCC(C#CCOC(C)=O)(CC)C(=O)OC.
What is the InChIKey of methyl 5-acetyloxy-2,2-diethylpent-3-ynoate?
The InChIKey is YHYPPVDYZAIYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-12(6-2,11(14)15-4)8-7-9-16-10(3)13/h5-6,9H2,1-4H3.
What are the key properties of methyl 5-acetyloxy-2,2-diethylpent-3-ynoate?
methyl 5-acetyloxy-2,2-diethylpent-3-ynoate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-2,2-diethylpent-3-ynoate is sourced from PubChem (CID 16638759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).