methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate

C20H34O5 — CID 175884109

IUPACmethyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate
SMILESC=CCOC(=O)COCCC(C)C.CCCCCCC#CC(=O)OC
InChIInChI=1S/C10H18O3.C10H16O2/c1-4-6-13-10(11)8-12-7-5-9(2)3;1-3-4-5-6-7-8-9-10(11)12-2/h4,9H,1,5-8H2,2-3H3;3-7H2,1-2H3
InChIKeyBTWBAWHWJKCULG-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.91
Rot. Bonds11

About methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate

methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate (PubChem CID 175884109) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate.

Molecular Properties

Compound Namemethyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate
PubChem CID175884109
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Namemethyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate
SMILESC=CCOC(=O)COCCC(C)C.CCCCCCC#CC(=O)OC
InChIInChI=1S/C10H18O3.C10H16O2/c1-4-6-13-10(11)8-12-7-5-9(2)3;1-3-4-5-6-7-8-9-10(11)12-2/h4,9H,1,5-8H2,2-3H3;3-7H2,1-2H3
InChIKeyBTWBAWHWJKCULG-UHFFFAOYSA-N
XLogP3.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-(3-ethylpentoxy)acetate
CID 141309593
3-[2-(3-methylbutoxy)acetyl]oxypropyl 2-(3-methylbutoxy)acetate
CID 174375629
dimethyl nona-2,7-diynedioate
CID 11858703
methyl hex-2-enoate;methyl oct-2-ynoate
CID 174923116
ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate
CID 87985186
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
methyl undeca-2,10-diynoate
CID 125474899
1-O-methyl 4-O-nonyl but-2-ynedioate
CID 87458511
3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
CID 155411298

Frequently Asked Questions

What is the IUPAC name of methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate?
The IUPAC name of methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate (CID 175884109) is methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate.
What is the SMILES notation for methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate?
The canonical SMILES for methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate is C=CCOC(=O)COCCC(C)C.CCCCCCC#CC(=O)OC.
What is the InChIKey of methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate?
The InChIKey is BTWBAWHWJKCULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C10H16O2/c1-4-6-13-10(11)8-12-7-5-9(2)3;1-3-4-5-6-7-8-9-10(11)12-2/h4,9H,1,5-8H2,2-3H3;3-7H2,1-2H3.
What are the key properties of methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate?
methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate has a molecular weight of 354.49 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate is sourced from PubChem (CID 175884109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).