ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate

C19H27NO3 — CID 162408957

IUPACethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H27NO3/c1-5-23-18(22)15(2)14-19(3,4)12-9-13-20-17(21)16-10-7-6-8-11-16/h6-8,10-11H,2,5,9,12-14H2,1,3-4H3,(H,20,21)
InChIKeyOJGMOYXDYMJMPR-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.73
Rot. Bonds9

About ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate

ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate (PubChem CID 162408957) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate
PubChem CID162408957
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H27NO3/c1-5-23-18(22)15(2)14-19(3,4)12-9-13-20-17(21)16-10-7-6-8-11-16/h6-8,10-11H,2,5,9,12-14H2,1,3-4H3,(H,20,21)
InChIKeyOJGMOYXDYMJMPR-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate?
The IUPAC name of ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate (CID 162408957) is ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate.
What is the SMILES notation for ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate?
The canonical SMILES for ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate is C=C(CC(C)(C)CCCNC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate?
The InChIKey is OJGMOYXDYMJMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-23-18(22)15(2)14-19(3,4)12-9-13-20-17(21)16-10-7-6-8-11-16/h6-8,10-11H,2,5,9,12-14H2,1,3-4H3,(H,20,21).
What are the key properties of ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate?
ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate has a molecular weight of 317.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate is sourced from PubChem (CID 162408957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).