(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate

C13H21NO4 — CID 146606688

IUPAC(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCC(C)(N)OC(=O)C=C
InChIInChI=1S/C13H21NO4/c1-6-10(15)17-12(3,4)8-9-13(5,14)18-11(16)7-2/h6-7H,1-2,8-9,14H2,3-5H3
InChIKeyVQZDKNUUZUCEJR-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.68
Rot. Bonds7

About (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate

(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate (PubChem CID 146606688) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
PubChem CID146606688
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCC(C)(N)OC(=O)C=C
InChIInChI=1S/C13H21NO4/c1-6-10(15)17-12(3,4)8-9-13(5,14)18-11(16)7-2/h6-7H,1-2,8-9,14H2,3-5H3
InChIKeyVQZDKNUUZUCEJR-UHFFFAOYSA-N
XLogP1.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
[4-(dimethylamino)-2-methylbutan-2-yl] prop-2-enoate
CID 139716915
(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
CID 20643698
[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
CID 88942481
azane;1,1-diaminoethyl prop-2-enoate;hydrochloride
CID 175516983
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
CID 167346440

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate?
The IUPAC name of (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate (CID 146606688) is (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate.
What is the SMILES notation for (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate?
The canonical SMILES for (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C)CCC(C)(N)OC(=O)C=C.
What is the InChIKey of (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate?
The InChIKey is VQZDKNUUZUCEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-10(15)17-12(3,4)8-9-13(5,14)18-11(16)7-2/h6-7H,1-2,8-9,14H2,3-5H3.
What are the key properties of (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate?
(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate is sourced from PubChem (CID 146606688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).