methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate

C12H23NO2 — CID 58307939

IUPACmethyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate
SMILESC=CCCCC[C@@](C)(C(=O)OC)N(C)C
InChIInChI=1S/C12H23NO2/c1-6-7-8-9-10-12(2,13(3)4)11(14)15-5/h6H,1,7-10H2,2-5H3/t12-/m0/s1
InChIKeyLCOUFIJJEKOYSR-LBPRGKRZSA-N
MW213.32 g/mol
LogP2.23
Rot. Bonds7

About methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate

methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate (PubChem CID 58307939) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate
PubChem CID58307939
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate
SMILESC=CCCCC[C@@](C)(C(=O)OC)N(C)C
InChIInChI=1S/C12H23NO2/c1-6-7-8-9-10-12(2,13(3)4)11(14)15-5/h6H,1,7-10H2,2-5H3/t12-/m0/s1
InChIKeyLCOUFIJJEKOYSR-LBPRGKRZSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.23
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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Related Compounds

Methyl 2-(dimethylamino)-2-pent-4-enylhept-6-enoate
CID 58307938
Methyl 2-(dimethylamino)-2-methylhex-5-enoate
CID 58307944
Methyl 2-(dimethylamino)-2-methyldec-9-enoate
CID 58307945
Methyl 2-(dimethylamino)non-8-enoate
CID 58307946
methyl (2S)-2-(dimethylamino)-2-methylnon-8-enoate
CID 58307948
Methyl 2-(dimethylamino)-2-hept-6-enylnon-8-enoate
CID 58307949
methyl (2R)-2-(dimethylamino)-2-methylhept-6-enoate
CID 58307953
methyl (2S)-2-(dimethylamino)-2-methylhex-5-enoate
CID 58307954
methyl (2R)-2-(dimethylamino)-2-methylnon-8-enoate
CID 58307955
methyl (2S)-2-(dimethylamino)oct-7-enoate
CID 58307958
Methyl 2-(dimethylamino)-2-methylhept-6-enoate
CID 58307959
methyl (2R)-2-(dimethylamino)dec-9-enoate
CID 58307960

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate?
The IUPAC name of methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate (CID 58307939) is methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate.
What is the SMILES notation for methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate?
The canonical SMILES for methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate is C=CCCCC[C@@](C)(C(=O)OC)N(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate?
The InChIKey is LCOUFIJJEKOYSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-7-8-9-10-12(2,13(3)4)11(14)15-5/h6H,1,7-10H2,2-5H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate?
methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dimethylamino)-2-methyloct-7-enoate is sourced from PubChem (CID 58307939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).