(2-methylprop-2-enoylamino) 2-butoxyhexanoate

C14H25NO4 — CID 57045226

IUPAC(2-methylprop-2-enoylamino) 2-butoxyhexanoate
SMILESC=C(C)C(=O)NOC(=O)C(CCCC)OCCCC
InChIInChI=1S/C14H25NO4/c1-5-7-9-12(18-10-8-6-2)14(17)19-15-13(16)11(3)4/h12H,3,5-10H2,1-2,4H3,(H,15,16)
InChIKeyQRCZYCDIPZUWST-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.51
Rot. Bonds9

About (2-methylprop-2-enoylamino) 2-butoxyhexanoate

(2-methylprop-2-enoylamino) 2-butoxyhexanoate (PubChem CID 57045226) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2-methylprop-2-enoylamino) 2-butoxyhexanoate.

Molecular Properties

Compound Name(2-methylprop-2-enoylamino) 2-butoxyhexanoate
PubChem CID57045226
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2-methylprop-2-enoylamino) 2-butoxyhexanoate
SMILESC=C(C)C(=O)NOC(=O)C(CCCC)OCCCC
InChIInChI=1S/C14H25NO4/c1-5-7-9-12(18-10-8-6-2)14(17)19-15-13(16)11(3)4/h12H,3,5-10H2,1-2,4H3,(H,15,16)
InChIKeyQRCZYCDIPZUWST-UHFFFAOYSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(dibutoxymethyl)-2-methylprop-2-enamide
CID 91873110
2-(3-methylbut-3-enoxy)hexanoic acid
CID 114469942
diethyl 2-butoxyhexanedioate
CID 141161524
alumane;butyl 2-butoxyoctadecaneperoxoate
CID 173023503
dipropyl 2-butoxyhexanedioate
CID 141161507
butyl 2-methylprop-2-enoate;ethene
CID 158758814
N-(3-hexoxybutyl)-2-methylprop-2-enamide
CID 102118156
bis(2-methylprop-2-enoylamino) carbonate
CID 174523368
prop-1-en-2-yl 2-ethylhexanoate
CID 131851777
2-methyl-N-(2-pentoxybutyl)prop-2-enamide
CID 102118149
2-butoxy-N-pentyldecanamide
CID 54280474
butyl 2-butylhexanoate;stannane
CID 172996715

Frequently Asked Questions

What is the IUPAC name of (2-methylprop-2-enoylamino) 2-butoxyhexanoate?
The IUPAC name of (2-methylprop-2-enoylamino) 2-butoxyhexanoate (CID 57045226) is (2-methylprop-2-enoylamino) 2-butoxyhexanoate.
What is the SMILES notation for (2-methylprop-2-enoylamino) 2-butoxyhexanoate?
The canonical SMILES for (2-methylprop-2-enoylamino) 2-butoxyhexanoate is C=C(C)C(=O)NOC(=O)C(CCCC)OCCCC.
What is the InChIKey of (2-methylprop-2-enoylamino) 2-butoxyhexanoate?
The InChIKey is QRCZYCDIPZUWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-7-9-12(18-10-8-6-2)14(17)19-15-13(16)11(3)4/h12H,3,5-10H2,1-2,4H3,(H,15,16).
What are the key properties of (2-methylprop-2-enoylamino) 2-butoxyhexanoate?
(2-methylprop-2-enoylamino) 2-butoxyhexanoate has a molecular weight of 271.36 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylprop-2-enoylamino) 2-butoxyhexanoate is sourced from PubChem (CID 57045226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).