N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate

C19H33NO7 — CID 123694728

IUPACN-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCOC(=O)C(C)CC.CCC(C)NC=O
InChIInChI=1S/C14H22O6.C5H11NO/c1-4-8-18-12(15)6-7-13(16)19-9-10-20-14(17)11(3)5-2;1-3-5(2)6-4-7/h4,11H,1,5-10H2,2-3H3;4-5H,3H2,1-2H3,(H,6,7)
InChIKeyCYFKQOGLTSZIOF-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.16
Rot. Bonds13

About N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate

N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate (PubChem CID 123694728) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate.

Molecular Properties

Compound NameN-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
PubChem CID123694728
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC NameN-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OCCOC(=O)C(C)CC.CCC(C)NC=O
InChIInChI=1S/C14H22O6.C5H11NO/c1-4-8-18-12(15)6-7-13(16)19-9-10-20-14(17)11(3)5-2;1-3-5(2)6-4-7/h4,11H,1,5-10H2,2-3H3;4-5H,3H2,1-2H3,(H,6,7)
InChIKeyCYFKQOGLTSZIOF-UHFFFAOYSA-N
XLogP2.16
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
N-[(2S)-butan-2-yl]formamide
CID 55285287
2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
CID 164970807
4-[2-[4-carboxy-2-(2-formamidopropyl)hexanoyl]oxyethoxycarbonyl]-2-ethyl-6-formamidoheptanoic acid
CID 154606960
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate
CID 87396382
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
propyl (2R)-2-methylbutanoate
CID 86306230
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792

Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The IUPAC name of N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate (CID 123694728) is N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate.
What is the SMILES notation for N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The canonical SMILES for N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)OCCOC(=O)C(C)CC.CCC(C)NC=O.
What is the InChIKey of N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
The InChIKey is CYFKQOGLTSZIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6.C5H11NO/c1-4-8-18-12(15)6-7-13(16)19-9-10-20-14(17)11(3)5-2;1-3-5(2)6-4-7/h4,11H,1,5-10H2,2-3H3;4-5H,3H2,1-2H3,(H,6,7).
What are the key properties of N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate?
N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate has a molecular weight of 387.47 g/mol, XLogP of 2.16, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylformamide;1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate is sourced from PubChem (CID 123694728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).