acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane

C28H56N2O6 — CID 143895757

IUPACacetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane
SMILESC#C.C=CCCCCC.C=O.C=O.CC.COC(C)(C)C.CO[C@@H](C)C1CCCN1C(=O)CNC=O
InChIInChI=1S/C10H18N2O3.C7H14.C5H12O.C2H6.C2H2.2CH2O/c1-8(15-2)9-4-3-5-12(9)10(14)6-11-7-13;1-3-5-7-6-4-2;1-5(2,3)6-4;4*1-2/h7-9H,3-6H2,1-2H3,(H,11,13);3H,1,4-7H2,2H3;1-4H3;1-2H3;1-2H;2*1H2/t8-,9?;;;;;;/m0....../s1
InChIKeyTVJSZYQCTYBGKN-LVBBOFKASA-N
MW516.76 g/mol
LogP4.85
Rot. Bonds9

About acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane

acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane (PubChem CID 143895757) has the molecular formula C28H56N2O6 and a molecular weight of 516.76 g/mol. Its IUPAC name is acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane.

Molecular Properties

Compound Nameacetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane
PubChem CID143895757
Molecular FormulaC28H56N2O6
Molecular Weight516.76 g/mol
Exact Mass516.41
IUPAC Nameacetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane
SMILESC#C.C=CCCCCC.C=O.C=O.CC.COC(C)(C)C.CO[C@@H](C)C1CCCN1C(=O)CNC=O
InChIInChI=1S/C10H18N2O3.C7H14.C5H12O.C2H6.C2H2.2CH2O/c1-8(15-2)9-4-3-5-12(9)10(14)6-11-7-13;1-3-5-7-6-4-2;1-5(2,3)6-4;4*1-2/h7-9H,3-6H2,1-2H3,(H,11,13);3H,1,4-7H2,2H3;1-4H3;1-2H3;1-2H;2*1H2/t8-,9?;;;;;;/m0....../s1
InChIKeyTVJSZYQCTYBGKN-LVBBOFKASA-N
XLogP4.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;acetylene;cyclopropane;ethane;(2S)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;5-methoxypent-1-ene;2-methylbutane
CID 143443513
1-(2-formamidoacetyl)-N-[1-(hydroxymethyl)-3-methylcyclobutyl]pyrrolidine-2-carboxamide;methane;2-methoxy-2-methylpropane;2-methylpropane;propane
CID 143744079
3-[[(2S)-1-(2-formamidoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylundecanoic acid
CID 143356443
acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene
CID 143610973
tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
CID 143117458
2-(2-methoxyethylamino)-1-(2-propan-2-ylpyrrolidin-1-yl)ethanone
CID 79290556
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]formamide
CID 171566777
ethane;formic acid;2-(2-methoxy-3,3-dimethylbutyl)-3H-thieno[2,3-d][1,2]thiazole;N-[(Z)-3-methyldec-4-en-2-yl]formamide;N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]formamide
CID 143354725
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
CID 166676900

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane?
The IUPAC name of acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane (CID 143895757) is acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane.
What is the SMILES notation for acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane?
The canonical SMILES for acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane is C#C.C=CCCCCC.C=O.C=O.CC.COC(C)(C)C.CO[C@@H](C)C1CCCN1C(=O)CNC=O.
What is the InChIKey of acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane?
The InChIKey is TVJSZYQCTYBGKN-LVBBOFKASA-N. The full InChI is InChI=1S/C10H18N2O3.C7H14.C5H12O.C2H6.C2H2.2CH2O/c1-8(15-2)9-4-3-5-12(9)10(14)6-11-7-13;1-3-5-7-6-4-2;1-5(2,3)6-4;4*1-2/h7-9H,3-6H2,1-2H3,(H,11,13);3H,1,4-7H2,2H3;1-4H3;1-2H3;1-2H;2*1H2/t8-,9?;;;;;;/m0....../s1.
What are the key properties of acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane?
acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane has a molecular weight of 516.76 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;formaldehyde;hept-1-ene;N-[2-[2-[(1S)-1-methoxyethyl]pyrrolidin-1-yl]-2-oxoethyl]formamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 143895757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).