2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate

C15H27NO6 — CID 58695547

IUPAC2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)OCOCCNC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H27NO6/c1-6-15(4,5)13(17)20-9-10-21-14(18)16-7-8-19-11-22-12(2)3/h2,6-11H2,1,3-5H3,(H,16,18)
InChIKeyJIXIWZSQGXVRIE-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.22
Rot. Bonds11

About 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate

2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate (PubChem CID 58695547) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
PubChem CID58695547
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)OCOCCNC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H27NO6/c1-6-15(4,5)13(17)20-9-10-21-14(18)16-7-8-19-11-22-12(2)3/h2,6-11H2,1,3-5H3,(H,16,18)
InChIKeyJIXIWZSQGXVRIE-UHFFFAOYSA-N
XLogP2.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-[2-[2-(prop-1-en-2-yloxymethoxy)ethoxycarbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
CID 23571684
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59991240
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070
[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 90891439
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980

Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate (CID 58695547) is 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate is C=C(C)OCOCCNC(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is JIXIWZSQGXVRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-6-15(4,5)13(17)20-9-10-21-14(18)16-7-8-19-11-22-12(2)3/h2,6-11H2,1,3-5H3,(H,16,18).
What are the key properties of 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 317.38 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58695547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).