4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate

C40H74N2O6 — CID 161456244

IUPAC4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
SMILESC=CC(C)(CCC)CCCCCCC.C=C[C@H](NC(C)=O)C(=O)OC.CCCCCCCC(C)(/C=C/[C@H](NC(C)=O)C(=O)OC)CCC
InChIInChI=1S/C19H35NO3.C14H28.C7H11NO3/c1-6-8-9-10-11-14-19(4,13-7-2)15-12-17(18(22)23-5)20-16(3)21;1-5-8-9-10-11-13-14(4,7-3)12-6-2;1-4-6(7(10)11-3)8-5(2)9/h12,15,17H,6-11,13-14H2,1-5H3,(H,20,21);7H,3,5-6,8-13H2,1-2,4H3;4,6H,1H2,2-3H3,(H,8,9)/b15-12+;;/t17-,19?;;6-/m0.0/s1
InChIKeyWBEOBGXABPFTEV-UTIBTPRWSA-N
MW679.04 g/mol
LogP9.58
Rot. Bonds24

About 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate

4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate (PubChem CID 161456244) has the molecular formula C40H74N2O6 and a molecular weight of 679.04 g/mol. Its IUPAC name is 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate.

Molecular Properties

Compound Name4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
PubChem CID161456244
Molecular FormulaC40H74N2O6
Molecular Weight679.04 g/mol
Exact Mass678.55
IUPAC Name4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
SMILESC=CC(C)(CCC)CCCCCCC.C=C[C@H](NC(C)=O)C(=O)OC.CCCCCCCC(C)(/C=C/[C@H](NC(C)=O)C(=O)OC)CCC
InChIInChI=1S/C19H35NO3.C14H28.C7H11NO3/c1-6-8-9-10-11-14-19(4,13-7-2)15-12-17(18(22)23-5)20-16(3)21;1-5-8-9-10-11-13-14(4,7-3)12-6-2;1-4-6(7(10)11-3)8-5(2)9/h12,15,17H,6-11,13-14H2,1-5H3,(H,20,21);7H,3,5-6,8-13H2,1-2,4H3;4,6H,1H2,2-3H3,(H,8,9)/b15-12+;;/t17-,19?;;6-/m0.0/s1
InChIKeyWBEOBGXABPFTEV-UTIBTPRWSA-N
XLogP9.58
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.04
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
The IUPAC name of 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate (CID 161456244) is 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate.
What is the SMILES notation for 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
The canonical SMILES for 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate is C=CC(C)(CCC)CCCCCCC.C=C[C@H](NC(C)=O)C(=O)OC.CCCCCCCC(C)(/C=C/[C@H](NC(C)=O)C(=O)OC)CCC.
What is the InChIKey of 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
The InChIKey is WBEOBGXABPFTEV-UTIBTPRWSA-N. The full InChI is InChI=1S/C19H35NO3.C14H28.C7H11NO3/c1-6-8-9-10-11-14-19(4,13-7-2)15-12-17(18(22)23-5)20-16(3)21;1-5-8-9-10-11-13-14(4,7-3)12-6-2;1-4-6(7(10)11-3)8-5(2)9/h12,15,17H,6-11,13-14H2,1-5H3,(H,20,21);7H,3,5-6,8-13H2,1-2,4H3;4,6H,1H2,2-3H3,(H,8,9)/b15-12+;;/t17-,19?;;6-/m0.0/s1.
What are the key properties of 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate has a molecular weight of 679.04 g/mol, XLogP of 9.58, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate is sourced from PubChem (CID 161456244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).