acetic acid;acetylene;methyl 2-methylprop-2-enoate

C9H14O4 — CID 88821199

IUPACacetic acid;acetylene;methyl 2-methylprop-2-enoate
SMILESC#C.C=C(C)C(=O)OC.CC(=O)O
InChIInChI=1S/C5H8O2.C2H4O2.C2H2/c1-4(2)5(6)7-3;1-2(3)4;1-2/h1H2,2-3H3;1H3,(H,3,4);1-2H
InChIKeyHNPKOZWRZINUCH-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.08
Rot. Bonds1

About acetic acid;acetylene;methyl 2-methylprop-2-enoate

acetic acid;acetylene;methyl 2-methylprop-2-enoate (PubChem CID 88821199) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is acetic acid;acetylene;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameacetic acid;acetylene;methyl 2-methylprop-2-enoate
PubChem CID88821199
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameacetic acid;acetylene;methyl 2-methylprop-2-enoate
SMILESC#C.C=C(C)C(=O)OC.CC(=O)O
InChIInChI=1S/C5H8O2.C2H4O2.C2H2/c1-4(2)5(6)7-3;1-2(3)4;1-2/h1H2,2-3H3;1H3,(H,3,4);1-2H
InChIKeyHNPKOZWRZINUCH-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetylene;methyl 2-methylprop-2-enoate?
The IUPAC name of acetic acid;acetylene;methyl 2-methylprop-2-enoate (CID 88821199) is acetic acid;acetylene;methyl 2-methylprop-2-enoate.
What is the SMILES notation for acetic acid;acetylene;methyl 2-methylprop-2-enoate?
The canonical SMILES for acetic acid;acetylene;methyl 2-methylprop-2-enoate is C#C.C=C(C)C(=O)OC.CC(=O)O.
What is the InChIKey of acetic acid;acetylene;methyl 2-methylprop-2-enoate?
The InChIKey is HNPKOZWRZINUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2H4O2.C2H2/c1-4(2)5(6)7-3;1-2(3)4;1-2/h1H2,2-3H3;1H3,(H,3,4);1-2H.
What are the key properties of acetic acid;acetylene;methyl 2-methylprop-2-enoate?
acetic acid;acetylene;methyl 2-methylprop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetylene;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88821199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).