methyl (2S)-2-(dimethylamino)hept-6-enoate

C10H19NO2 — CID 58307965

IUPACmethyl (2S)-2-(dimethylamino)hept-6-enoate
SMILESC=CCCC[C@@H](C(=O)OC)N(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-7-8-9(11(2)3)10(12)13-4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyYPWYIPDLXDMHDO-VIFPVBQESA-N
MW185.27 g/mol
LogP1.45
Rot. Bonds6

About methyl (2S)-2-(dimethylamino)hept-6-enoate

methyl (2S)-2-(dimethylamino)hept-6-enoate (PubChem CID 58307965) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylamino)hept-6-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylamino)hept-6-enoate
PubChem CID58307965
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl (2S)-2-(dimethylamino)hept-6-enoate
SMILESC=CCCC[C@@H](C(=O)OC)N(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-7-8-9(11(2)3)10(12)13-4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyYPWYIPDLXDMHDO-VIFPVBQESA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2S)-2-(dimethylamino)hept-6-enoate?
The IUPAC name of methyl (2S)-2-(dimethylamino)hept-6-enoate (CID 58307965) is methyl (2S)-2-(dimethylamino)hept-6-enoate.
What is the SMILES notation for methyl (2S)-2-(dimethylamino)hept-6-enoate?
The canonical SMILES for methyl (2S)-2-(dimethylamino)hept-6-enoate is C=CCCC[C@@H](C(=O)OC)N(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylamino)hept-6-enoate?
The InChIKey is YPWYIPDLXDMHDO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-6-7-8-9(11(2)3)10(12)13-4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylamino)hept-6-enoate?
methyl (2S)-2-(dimethylamino)hept-6-enoate has a molecular weight of 185.27 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dimethylamino)hept-6-enoate is sourced from PubChem (CID 58307965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).