2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate

C16H27NO7 — CID 169077980

IUPAC2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(CC(O)CC)OC(C)=O
InChIInChI=1S/C16H27NO7/c1-5-13(19)10-14(24-12(4)18)6-8-23-16(21)17-7-9-22-15(20)11(2)3/h13-14,19H,2,5-10H2,1,3-4H3,(H,17,21)
InChIKeySKLXSLVEKMMMAM-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.31
Rot. Bonds11

About 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate

2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 169077980) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID169077980
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(CC(O)CC)OC(C)=O
InChIInChI=1S/C16H27NO7/c1-5-13(19)10-14(24-12(4)18)6-8-23-16(21)17-7-9-22-15(20)11(2)3/h13-14,19H,2,5-10H2,1,3-4H3,(H,17,21)
InChIKeySKLXSLVEKMMMAM-UHFFFAOYSA-N
XLogP1.31
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane
CID 161342054
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[1-(methylamino)pentan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165000020
butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 159841339
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 158424500
2-[2-[ethyl(methyl)amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 174995899
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate (CID 169077980) is 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC(CC(O)CC)OC(C)=O.
What is the InChIKey of 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is SKLXSLVEKMMMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-5-13(19)10-14(24-12(4)18)6-8-23-16(21)17-7-9-22-15(20)11(2)3/h13-14,19H,2,5-10H2,1,3-4H3,(H,17,21).
What are the key properties of 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 345.39 g/mol, XLogP of 1.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 169077980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).