ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C17H31NO4 — CID 162408098

IUPACethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H31NO4/c1-8-21-14(19)13(2)12-17(6,7)10-9-11-18-15(20)22-16(3,4)5/h2,8-12H2,1,3-7H3,(H,18,20)
InChIKeyRROFJNLISIGJMH-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.83
Rot. Bonds8

About ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 162408098) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID162408098
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nameethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H31NO4/c1-8-21-14(19)13(2)12-17(6,7)10-9-11-18-15(20)22-16(3,4)5/h2,8-12H2,1,3-7H3,(H,18,20)
InChIKeyRROFJNLISIGJMH-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.83
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'}

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Related Compounds

ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 135005800
ethyl 2-[(R)-cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 135064728
Ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138968296
Ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate
CID 162408096
Ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate
CID 162408097
Ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate
CID 162414121
ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
CID 54383796
2-(2-Methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
CID 58059982
2-(2-Methylprop-2-enoyloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
CID 58114804
2-(2-Methylprop-2-enoyloxy)ethyl 4,6,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
CID 58226266
2-(3-Methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
CID 58308910
2-(3-Methylbuta-1,3-dien-2-yloxy)ethyl 5,7,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
CID 58308916

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 162408098) is ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is C=C(CC(C)(C)CCCNC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is RROFJNLISIGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-8-21-14(19)13(2)12-17(6,7)10-9-11-18-15(20)22-16(3,4)5/h2,8-12H2,1,3-7H3,(H,18,20).
What are the key properties of ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 313.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 162408098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).