N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate

C18H27NO7 — CID 174374068

IUPACN-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate
SMILESC=C(C)C(=O)O.C=CC(=O)NCOCCCC.C=CC(=O)OC(=O)C=C
InChIInChI=1S/C8H15NO2.C6H6O3.C4H6O2/c1-3-5-6-11-7-9-8(10)4-2;1-3-5(7)9-6(8)4-2;1-3(2)4(5)6/h4H,2-3,5-7H2,1H3,(H,9,10);3-4H,1-2H2;1H2,2H3,(H,5,6)
InChIKeyOAGUELNXTXLBDH-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.14
Rot. Bonds9

About N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate

N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate (PubChem CID 174374068) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate.

Molecular Properties

Compound NameN-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate
PubChem CID174374068
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC NameN-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate
SMILESC=C(C)C(=O)O.C=CC(=O)NCOCCCC.C=CC(=O)OC(=O)C=C
InChIInChI=1S/C8H15NO2.C6H6O3.C4H6O2/c1-3-5-6-11-7-9-8(10)4-2;1-3-5(7)9-6(8)4-2;1-3(2)4(5)6/h4H,2-3,5-7H2,1H3,(H,9,10);3-4H,1-2H2;1H2,2H3,(H,5,6)
InChIKeyOAGUELNXTXLBDH-UHFFFAOYSA-N
XLogP2.14
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-butoxybutane;N-(hydroxymethyl)prop-2-enamide
CID 19910245
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
2-methyl-N-(octadecoxymethyl)prop-2-enamide
CID 54316435
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CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
bis(2-methylprop-2-enoic acid);2-pentoxyethanol
CID 22218874
2-(2-ethoxyethoxy)ethyl prop-2-enoate;2-methylprop-2-enoic acid
CID 87934107
4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate
CID 87522811
2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 88597701

Frequently Asked Questions

What is the IUPAC name of N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate?
The IUPAC name of N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate (CID 174374068) is N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate.
What is the SMILES notation for N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate?
The canonical SMILES for N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate is C=C(C)C(=O)O.C=CC(=O)NCOCCCC.C=CC(=O)OC(=O)C=C.
What is the InChIKey of N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate?
The InChIKey is OAGUELNXTXLBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C6H6O3.C4H6O2/c1-3-5-6-11-7-9-8(10)4-2;1-3-5(7)9-6(8)4-2;1-3(2)4(5)6/h4H,2-3,5-7H2,1H3,(H,9,10);3-4H,1-2H2;1H2,2H3,(H,5,6).
What are the key properties of N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate?
N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate has a molecular weight of 369.41 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 174374068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).