ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate

C19H35NO3 — CID 57130271

IUPACethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate
SMILESCCCCCCCC(=O)NC(C=C(C)C(=O)OCC)CC(C)C
InChIInChI=1S/C19H35NO3/c1-6-8-9-10-11-12-18(21)20-17(13-15(3)4)14-16(5)19(22)23-7-2/h14-15,17H,6-13H2,1-5H3,(H,20,21)
InChIKeyBRQYFQOVSBACFS-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.39
Rot. Bonds12

About ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate

ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate (PubChem CID 57130271) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate
PubChem CID57130271
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nameethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate
SMILESCCCCCCCC(=O)NC(C=C(C)C(=O)OCC)CC(C)C
InChIInChI=1S/C19H35NO3/c1-6-8-9-10-11-12-18(21)20-17(13-15(3)4)14-16(5)19(22)23-7-2/h14-15,17H,6-13H2,1-5H3,(H,20,21)
InChIKeyBRQYFQOVSBACFS-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.39
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 2,6-dimethyl-4-(octanoylamino)hept-2-enoate?
The IUPAC name of ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate (CID 57130271) is ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate?
The canonical SMILES for ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate is CCCCCCCC(=O)NC(C=C(C)C(=O)OCC)CC(C)C.
What is the InChIKey of ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate?
The InChIKey is BRQYFQOVSBACFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-6-8-9-10-11-12-18(21)20-17(13-15(3)4)14-16(5)19(22)23-7-2/h14-15,17H,6-13H2,1-5H3,(H,20,21).
What are the key properties of ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate?
ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate has a molecular weight of 325.49 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate is sourced from PubChem (CID 57130271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).