methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate

C19H35NO3 — CID 58572037

IUPACmethyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
SMILESCCCCCCCC(C)(/C=C/[C@H](NC(C)=O)C(=O)OC)CCC
InChIInChI=1S/C19H35NO3/c1-6-8-9-10-11-14-19(4,13-7-2)15-12-17(18(22)23-5)20-16(3)21/h12,15,17H,6-11,13-14H2,1-5H3,(H,20,21)/b15-12+/t17-,19?/m0/s1
InChIKeyTXJHOWWWKSFLCM-VSYQCQOUSA-N
MW325.49 g/mol
LogP4.39
Rot. Bonds12

About methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate

methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate (PubChem CID 58572037) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
PubChem CID58572037
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Namemethyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
SMILESCCCCCCCC(C)(/C=C/[C@H](NC(C)=O)C(=O)OC)CCC
InChIInChI=1S/C19H35NO3/c1-6-8-9-10-11-14-19(4,13-7-2)15-12-17(18(22)23-5)20-16(3)21/h12,15,17H,6-11,13-14H2,1-5H3,(H,20,21)/b15-12+/t17-,19?/m0/s1
InChIKeyTXJHOWWWKSFLCM-VSYQCQOUSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetate
CID 13942195
methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate
CID 88901212
methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate
CID 135001358
Methyl 2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetate
CID 53661384
methyl (E,2S)-2-acetamido-6-(1-methylcyclopentyl)hex-4-enoate
CID 57683560
methyl (2S)-2-acetamido-6-(1-methylcyclopentyl)hex-4-enoate
CID 67744097
methyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetate
CID 88304067
propyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetate
CID 89529736
4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
CID 161456244
methyl (2S)-2-acetamido-6-(2-methylcycloheptyl)hex-4-enoate
CID 173509177
methyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoate
CID 11617948

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
The IUPAC name of methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate (CID 58572037) is methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
The canonical SMILES for methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate is CCCCCCCC(C)(/C=C/[C@H](NC(C)=O)C(=O)OC)CCC.
What is the InChIKey of methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
The InChIKey is TXJHOWWWKSFLCM-VSYQCQOUSA-N. The full InChI is InChI=1S/C19H35NO3/c1-6-8-9-10-11-14-19(4,13-7-2)15-12-17(18(22)23-5)20-16(3)21/h12,15,17H,6-11,13-14H2,1-5H3,(H,20,21)/b15-12+/t17-,19?/m0/s1.
What are the key properties of methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate?
methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-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 methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate is sourced from PubChem (CID 58572037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).